3R1

2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide

Created:2014-10-10
Last modified:  2014-11-26

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count52
Aromatic Bond Count18
2D diagram of 3R1

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Chemical Component Summary

Name2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
Systematic Name (OpenEye OEToolkits)2,6-bis(chloranyl)-N-[2-[[6-methyl-2-[[(2S)-1-oxidanylpropan-2-yl]amino]pyrimidin-4-yl]amino]pyridin-4-yl]benzamide
FormulaC20 H20 Cl2 N6 O2
Molecular Weight447.318
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C
SMILESCACTVS3.385C[CH](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
SMILESOpenEye OEToolkits1.7.6Cc1cc(nc(n1)NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl
Canonical SMILESCACTVS3.385 C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl
InChIInChI1.03 InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
InChIKeyInChI1.03 SMUCRZPXLSRBNU-LBPRGKRZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3354183
PubChem 68672618
ChEMBL CHEMBL3354183