Mrv1652310201622462D          

 31 33  0  0  0  0            999 V2000
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    5.0013   -7.0125    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB11764

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=CC=C(NC2=NC=C(F)C(NC3=CC=CC(NC(=O)C=C)=C3)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)

> <INCHI_KEY>
KXBDTLQSDKGAEB-UHFFFAOYSA-N

> <FORMULA>
C22H22FN5O3

> <MOLECULAR_WEIGHT>
423.448

> <EXACT_MASS>
423.170667751

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.254241550384286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.134889095333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.846484296025618

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.875003475231416

> <JCHEM_PKA_STRONGEST_BASIC>
2.9798855143783736

> <JCHEM_POLAR_SURFACE_AREA>
97.4

> <JCHEM_REFRACTIVITY>
117.188

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11764

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Spebrutinib

> <SYNONYMS>
3-(5-FLUORO-2-(4-(2-METHOXYETHOXY)PHENYLAMINO)PYRIMIDIN-4-YLAMINO)PHENYL)ACRYLAMIDE; BTK inhibitor CC-292; N-(3-(5-fluoro-2-(4-(2-methoxyethoxy)phenylamino)pyrimidin-4-ylamino)phenyl)acrylamide; Spebrutinib

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