3YT

2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide

Created: 2014-12-11
Last modified:  2015-03-18

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count55
Aromatic Bond Count17
2D diagram of 3YT
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Chemical Component Summary

Name2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)2-[[(1R,2S)-2-azanylcyclohexyl]amino]-4-[[3-(1,2,3-triazol-2-yl)phenyl]amino]pyrimidine-5-carboxamide
FormulaC19 H23 N9 O
Molecular Weight393.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
SMILESCACTVS3.385N[CH]1CCCC[CH]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)NC4CCCCC4N)C(=O)N
Canonical SMILESCACTVS3.385 N[C@H]1CCCC[C@H]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
InChIInChI1.03 InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChIKeyInChI1.03 TXGKRVFSSHPBAJ-JKSUJKDBSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2177736
PubChem 44462758
ChEMBL CHEMBL2177736