X7G

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

Created:2015-01-13
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 X7G
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Chemical Component Summary

Name1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Systematic Name (OpenEye OEToolkits)1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
FormulaC20 H22 N8 O
Molecular Weight390.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4cnn(c4cc5)C
SMILESCACTVS3.385Cn1ncc2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILESOpenEye OEToolkits1.9.2Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)CN5CC(C5)O
Canonical SMILESCACTVS3.385 Cn1ncc2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)CN5CC(C5)O
InChIInChI1.03 InChI=1S/C20H22N8O/c1-13-15(9-27-11-17(29)12-27)10-28(25-13)19-5-6-21-20(24-19)23-16-3-4-18-14(7-16)8-22-26(18)2/h3-8,10,17,29H,9,11-12H2,1-2H3,(H,21,23,24)
InChIKeyInChI1.03 FFTGDASJRVPWKO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3622959
PubChem 71698642
ChEMBL CHEMBL3622959