S9A

~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide

Created:2020-03-06
Last modified:  2020-12-16

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count64
Aromatic Bond Count17
2D diagram of S9A

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Chemical Component Summary

Name~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
FormulaC23 H29 N7 O2
Molecular Weight435.522
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1CNC(=O)N2CC(C2)OC(C)C)c3ccnc(n3)Nc4cnn(c4)C
Canonical SMILESCACTVS3.385 CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(ccc1CNC(=O)N2CC(C2)OC(C)C)c3ccnc(n3)Nc4cnn(c4)C
InChIInChI1.03 InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
InChIKeyInChI1.03 BMWMKGNVAMXXCH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 118139356