L3G

N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE

Created: 2005-09-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count0
Bond Count85
Aromatic Bond Count27
2D diagram of L3G
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Chemical Component Summary

NameN-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)N-[4-[4-amino-1-[1-(oxan-4-yl)piperidin-4-yl]pyrazolo[4,5-e]pyrimidin-3-yl]-2-methoxy-phenyl]-1-methyl-indole-2-carboxamide
FormulaC32 H36 N8 O3
Molecular Weight580.68
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCN(C6CCOCC6)CC7
SMILESCACTVS3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47
SMILESOpenEye OEToolkits1.5.0Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCN(CC6)C7CCOCC7)N
Canonical SMILESCACTVS3.341 COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47
Canonical SMILESOpenEye OEToolkits1.5.0 Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCN(CC6)C7CCOCC7)N
InChIInChI1.03 InChI=1S/C32H36N8O3/c1-38-25-6-4-3-5-20(25)17-26(38)32(41)36-24-8-7-21(18-27(24)42-2)29-28-30(33)34-19-35-31(28)40(37-29)23-9-13-39(14-10-23)22-11-15-43-16-12-22/h3-8,17-19,22-23H,9-16H2,1-2H3,(H,36,41)(H2,33,34,35)
InChIKeyInChI1.03 CMFPSTWYLODPNE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL381203
PubChem 9549185
ChEMBL CHEMBL381203