methyl 4-[4-[4-amino-1-[(3R)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]benzoate

CovInDB Inhibitor

CI007946

Name

methyl 4-[4-[4-amino-1-[(3R)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]benzoate

Molecular Formula

C23H23N9O3

Molecular Weight

473.1923856 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

methyl 4-[4-[4-amino-1-[(3R)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]benzoate

InChI

InChI=1S/C23H23N9O3/c1-3-18(33)30-10-4-5-16(11-30)32-22-19(21(24)25-13-26-22)20(28-32)17-12-31(29-27-17)15-8-6-14(7-9-15)23(34)35-2/h3,6-9,12-13,16H,1,4-5,10-11H2,2H3,(H2,24,25,26)/t16-/m1/s1

InChI Key

GTBLJFZFLNNVOR-MRXNPFEDSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

473.1923856 g/mol

Computed by RDKit

logP

1.55

Computed by ALOGPS

logS

-3.21

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

11

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

146.94 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.