3D structure for 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (DB07144)

44144380
  -OEChem-10051720573D

55 57  0     1  0  0  0  0  0999 V2000
    3.4254    3.2835    1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -1.8891    0.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.1028    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    2.1685   -0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618   -1.9528    0.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -1.1793   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.1803    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.8950   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    2.3272   -1.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3885    0.5841   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.5074   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -2.1622    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    1.0875    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.8021    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.3984    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    2.2376   -2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -2.8181   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -3.4729    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -0.4834   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -1.8519    1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -3.8009   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    1.5682   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    0.9473   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    0.2036   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    2.8040    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.1487    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    0.7821   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -1.8957    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -1.2097    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    3.3840   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.1279   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.7234    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    3.8264    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    1.2034   -3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    2.6443   -3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.8082   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -3.0923   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -4.2518    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -0.0553   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.3159   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -0.9176   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -1.1758    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.3998    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -2.7559    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -4.8215   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.6392    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    2.5024    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    2.0088    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.4996    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -2.9573    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.8306   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    2.7819   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    2.5527   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722   -2.9418    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8559   -1.4871    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  2  0  0  0  0
  3 27  2  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 29  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZXVRKHUCSXVBM-AWEZNQCLSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=CC(=C1)C1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1

> <INCHI_KEY>
XZXVRKHUCSXVBM-AWEZNQCLSA-N

> <FORMULA>
C24H26N4O

> <MOLECULAR_WEIGHT>
386.4894

> <EXACT_MASS>
386.210661474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241566907773

> <JCHEM_AVERAGE_POLARIZABILITY>
44.560714697412756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-{5-methoxy-2',6'-dimethyl-[1,1'-biphenyl]-3-yl}but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.165551261999999

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613417893175882

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590596177919

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
118.5736

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (DB07144)

Structure for 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (DB07144)