1-[(3R)-3-[4-amino-3-[4-(dimethylamino)-1-naphthyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI003874

Name

1-[(3R)-3-[4-amino-3-[4-(dimethylamino)-1-naphthyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₅H₂₇N₇O

Molecular Weight

441.23 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[4-amino-3-[4-(dimethylamino)-1-naphthyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C25H27N7O/c1-4-21(33)31-13-7-8-16(14-31)32-25-22(24(26)27-15-28-25)23(29-32)19-11-12-20(30(2)3)18-10-6-5-9-17(18)19/h4-6,9-12,15-16H,1,7-8,13-14H2,2-3H3,(H2,26,27,28)/t16-/m1/s1

InChI Key

RAYWUYNIGKKYMD-MRXNPFEDSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(N(C)C)c4ccccc34)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

441.23 g/mol

Computed by RDKit

logP

3.42

Computed by ALOGPS

logS

-4.03

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

93.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.