3D structure for 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE (DB06967)

6914626
  -OEChem-10051720543D

53 56  0     0  0  0  0  0  0999 V2000
   -2.6552    4.7734   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.0023    0.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.5873   -0.8952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -0.3388    1.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.4371    2.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    0.7536    0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -0.6030    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -1.8646   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.8236    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.0041   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    1.3315    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.1311    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    2.4373    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -0.9750   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -2.6983   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.6147    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -3.0292   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -2.2401   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -0.5270    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    3.8235    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374   -1.6445    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -2.8348   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.1515   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -0.7461    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.4535   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    1.7965   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3124    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    6.0892    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    1.5100    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    1.3371    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    0.8541    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    2.2249   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    2.4424   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -3.6874   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    0.3095    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -3.9631   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -2.8939   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    4.0683    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945    3.8508    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103   -1.5129    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -3.6222   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    0.4896   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.3415   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    1.8248   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    2.0010   -3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    2.6116   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.3370    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.5851    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    6.7748   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    6.3886    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    6.1504    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.5701    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716    1.2465   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  2  0  0  0  0
  4 24  2  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 27  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  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>
DB06967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC2=C(C=C1)C1=CC=CC=C1N2CCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)

> <INCHI_KEY>
MLSVRCGEBXIIQO-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O

> <MOLECULAR_WEIGHT>
375.4668

> <EXACT_MASS>
375.205910447

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9828865927542596

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1813349425296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.498558647666668

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.179065389248905

> <JCHEM_PKA_STRONGEST_BASIC>
7.76383406276882

> <JCHEM_POLAR_SURFACE_AREA>
91.98

> <JCHEM_REFRACTIVITY>
114.95700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE (DB06967)

Structure for 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE (DB06967)