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SummaryGeometryRelated PDB entries

0SC

Summary
Name:2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
Formula:C28 H33 F N6 O2
Formal charge:0
Formula weight:504.599 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
OpenEye OEToolkits1.7.62-[1-[[2-(5-fluoranyl-1H-indol-4-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc6ccc1c(ccn1)c6c3nc(N2CCOCC2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5
InChIInChI1.03InChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3
InChIKeyInChI1.03ONEJEIKQLAZPNN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56
SMILESCACTVS3.370CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O
SMILESOpenEye OEToolkits1.7.6CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O

218853

PDB entries from 2024-04-24

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