14K

4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine

Created: 2012-06-20
Last modified:  2012-08-24

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count67
Aromatic Bond Count18
2D diagram of 14K
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Chemical Component Summary

Name4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
Systematic Name (OpenEye OEToolkits)4-[2-[(5-fluoranyl-6-methoxy-pyridin-3-yl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
FormulaC22 H28 F N9 O3 S
Molecular Weight517.58
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N4CCN(C(c2cc(c1nc(nc(n1)N)C)c(nc2)Nc3cc(F)c(OC)nc3)C)CC4)C
SMILESCACTVS3.370COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[CH](C)N4CCN(CC4)[S](C)(=O)=O)cc1F
SMILESOpenEye OEToolkits1.7.6Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)C(C)N4CCN(CC4)S(=O)(=O)C
Canonical SMILESCACTVS3.370 COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[C@@H](C)N4CCN(CC4)[S](C)(=O)=O)cc1F
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)[C@@H](C)N4CCN(CC4)S(=O)(=O)C
InChIInChI1.03 InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
InChIKeyInChI1.03 KUGIFHQBIIHRIZ-CYBMUJFWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2170081
PubChem 56947516
ChEMBL CHEMBL2170081