N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-D]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide (Q27462205)

CHEMBL314627 (English)

19 October 2016

chemical formula

C₃₃H₃₉N₉O₂

1 reference

stated in

RCSB protein data bank

PDB ligand ID

L1G

16 February 2021

canonical SMILES

COC1=CC(=CC=C1NC(=O)C2=CC3=CC=CC=C3N2C)C4=NN(C5CCC(CC5)N6CCN(C)CC6)C7=NC=NC(N)=C47

1 reference

CHEMBL314627 (English)

19 October 2016

isomeric SMILES

COC1=CC(=CC=C1NC(=O)C2=CC3=CC=CC=C3N2C)C4=NN([C@@H]5CC[C@H](CC5)N6CCN(C)CC6)C7=NC=NC(N)=C47

1 reference

CHEMBL314627 (English)

InChI=1S/C33H39N9O2/c1-39-14-16-41(17-15-39)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(38-42)22-8-13-25(28(19-22)44-3)37-33(43)27-18-21-6-4-5-7-26(21)40(27)2/h4-8,13,18-20,23-24H,9-12,14-17H2,1-3H3,(H,37,43)(H2,34,35,36)/t23-,24-

19 October 2016

Identifiers

InChI

1 reference

CHEMBL314627 (English)

STVKLDUINKMZFE-RQNOJGIXSA-N

19 October 2016

InChIKey

1 reference

CHEMBL314627 (English)

19 October 2016

1 reference

N-(4-{4-Amino-1-[trans-4-(4-methyl-1-piperazinyl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide (English)

19 October 2016

1 reference