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SummaryGeometryRelated PDB entries

5JA

Summary
Name:(5R)-N-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1H-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5H-pyrazolo[3,4-h]quinazolin-2-amine
Formula:C29 H37 N9 O
Formal charge:0
Formula weight:527.664 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5R)-N-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1H-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5H-pyrazolo[3,4-h]quinazolin-2-amine
OpenEye OEToolkits1.9.2(5R)-N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c4c6c(CC(c4cnc1Nc3ccn(CCN2CCN(CC2)CCOC)n3)C)nn(c6c5ccccc5)C
InChIInChI1.03InChI=1S/C29H37N9O/c1-21-19-24-26(28(35(2)33-24)22-7-5-4-6-8-22)27-23(21)20-30-29(32-27)31-25-9-10-38(34-25)16-15-36-11-13-37(14-12-36)17-18-39-3/h4-10,20-21H,11-19H2,1-3H3,(H,30,31,32,34)/t21-/m1/s1
InChIKeyInChI1.03PHQDLOFSIWRQJZ-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.385COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[C@H](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2
SMILESCACTVS3.385COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[CH](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@@H]1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC
SMILESOpenEye OEToolkits1.9.2CC1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC

222415

数据于2024-07-10公开中

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