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

CovInDB Inhibitor

CI007945

Name

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

Molecular Formula

C22H23N9O2

Molecular Weight

445.197471 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C22H23N9O2/c1-3-18(32)29-10-4-5-15(11-29)31-22-19(21(23)24-13-25-22)20(27-31)17-12-30(28-26-17)14-6-8-16(33-2)9-7-14/h3,6-9,12-13,15H,1,4-5,10-11H2,2H3,(H2,23,24,25)/t15-/m1/s1

InChI Key

KYBRRRPHPSDQNO-OAHLLOKOSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(OC)cc4)nn3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

445.197471 g/mol

Computed by RDKit

logP

1.68

Computed by ALOGPS

logS

-3.06

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

129.87 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.