Mrv1533005071515382D          

 33 37  0  0  1  0            999 V2000
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    1.2576   -3.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09053

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

> <INCHI_KEY>
XYFPWWZEPKGCCK-GOSISDBHSA-N

> <FORMULA>
C25H24N6O2

> <MOLECULAR_WEIGHT>
440.507

> <EXACT_MASS>
440.196074037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8409796208888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.630226299333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.69607468213113

> <JCHEM_PKA_STRONGEST_BASIC>
6.577372858658654

> <JCHEM_POLAR_SURFACE_AREA>
99.16

> <JCHEM_REFRACTIVITY>
138.07410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibrutinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09053

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ibrutinib

> <SYNONYMS>
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one; Ibrutinib

> <PRODUCTS>
Imbruvica

$$$$