Mrv1909 12041923302D          

 35 39  0  0  0  0            999 V2000
    3.9247   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -1.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -0.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -1.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    0.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -0.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    1.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2133   -0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -0.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712   -1.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572   -1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 11 15  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 22 26  1  0  0  0  0
 14 19  1  0  0  0  0
 26 27  1  0  0  0  0
 18 12  1  0  0  0  0
 27 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
  6  1  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  1  2  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  1  8  1  0  0  0  0
 13 14  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12483

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)

> <INCHI_KEY>
PZBCKZWLPGJMAO-UHFFFAOYSA-N

> <FORMULA>
C23H28N8O4

> <MOLECULAR_WEIGHT>
480.529

> <EXACT_MASS>
480.223351414

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.7138906861521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2H,3H-imidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.3192440660000002

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.288325793983713

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.154568339100951

> <JCHEM_PKA_STRONGEST_BASIC>
6.882748013697308

> <JCHEM_POLAR_SURFACE_AREA>
139.79

> <JCHEM_REFRACTIVITY>
132.77859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12483

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Copanlisib

> <SYNONYMS>
2-AMINO-N-(7-METHOXY-8-(3-(MORPHOLIN-4-YL)PROPOXY)-2,3-DIHYDROIMIDAZO(1,2-C)QUINAZOLIN-5-YL(PYRIMIDINE-5-CARBOXAMIDE; 2-AMINO-N-(7-METHOXY-8-(3-MORPHOLIN-4-YLPROPOXY)-2,3-DIHYDROIMIDAZO(1,2-C)QUINAZOLIN-5-YL)PYRIMIDINE-5-CARBOXAMIDE; 5-PYRIMIDINECARBOXAMIDE, 2-AMINO-N-(2,3-DIHYDRO-7-METHOXY-8-(3-(4-MORPHOLINYL)PROPOXY)IMIDAZO(1,2-C)QUINAZOLIN-5-YL)-; Copanlisib

> <PRODUCTS>
Aliqopa

> <SALTS>
Copanlisib dihydrochloride; Copanlisib dihydrochloride hydrate

$$$$