X8G

1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol

Created:2015-01-14
Last modified:  2015-12-29

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count55
Aromatic Bond Count21
2D diagram of X8G
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Chemical Component Summary

Name1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Systematic Name (OpenEye OEToolkits)1-[[1-[2-[(3-chloranyl-1-methyl-indazol-5-yl)amino]pyrimidin-4-yl]-3-methyl-pyrazol-4-yl]methyl]azetidin-3-ol
FormulaC20 H21 Cl N8 O
Molecular Weight424.887
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc5nn(c1c5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)C)C
SMILESCACTVS3.385Cn1nc(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILESOpenEye OEToolkits1.9.2Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)Cl)CN5CC(C5)O
Canonical SMILESCACTVS3.385 Cn1nc(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)Cl)CN5CC(C5)O
InChIInChI1.03 InChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24)
InChIKeyInChI1.03 UCXIKENKSBLXSM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3622961
PubChem 71698643
ChEMBL CHEMBL3622961