13L

3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide

Created:2012-10-03
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count75
Aromatic Bond Count22
2D diagram of 13L

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Chemical Component Summary

Name3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Systematic Name (OpenEye OEToolkits)3-[4-azanyl-1-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
FormulaC29 H33 N7 O2
Molecular Weight511.618
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5
SMILESCACTVS3.370CCC(=O)N1CCC[CH](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25
SMILESOpenEye OEToolkits1.7.6CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N
Canonical SMILESCACTVS3.370 CCC(=O)N1CCC[C@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25
Canonical SMILESOpenEye OEToolkits1.7.6 CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N
InChIInChI1.03 InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1
InChIKeyInChI1.03 OQUNLLPGZMGVNR-HSZRJFAPSA-N

Related Resource References

Resource NameReference
PubChem 72200986