N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide

C86H129F9N18O10S3 — CID 159372274

IUPACN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
SMILESC.C.CCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1.COc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.COc1cc(NC(=O)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H45F3N6O3S.C28H39F3N6O4S.C26H37F3N6O3S.2CH4/c1-20-16-24(27(42-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-8-9-11-25(21)37(5)43(7,40)41;1-36-13-11-18(12-14-36)26(38)33-20-9-10-22(25(16-20)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-19-7-5-6-8-24(19)37(2)42(4,39)40;1-5-17-13-21(24(38-3)15-23(17)35-11-9-30-10-12-35)33-25-31-16-19(26(27,28)29)20(32-25)14-18-7-6-8-22(18)34(2)39(4,36)37;;/h16,18-19,21,25H,8-15,17H2,1-7H3,(H,34,35,36);9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35);13,15-16,18,22,30H,5-12,14H2,1-4H3,(H,31,32,33);2*1H4/t21-,25+;19-,24+;18-,22?;;/m000../s1
InChIKeyLJWVFXZEQNGWBY-JLHATIAJSA-N
MW1842.28 g/mol
LogP15.08
Rot. Bonds26

About N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide

N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide (PubChem CID 159372274) has the molecular formula C86H129F9N18O10S3 and a molecular weight of 1842.28 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
PubChem CID159372274
Molecular FormulaC86H129F9N18O10S3
Molecular Weight1842.28 g/mol
Exact Mass1840.92
IUPAC NameN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
SMILESC.C.CCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1.COc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.COc1cc(NC(=O)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H45F3N6O3S.C28H39F3N6O4S.C26H37F3N6O3S.2CH4/c1-20-16-24(27(42-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-8-9-11-25(21)37(5)43(7,40)41;1-36-13-11-18(12-14-36)26(38)33-20-9-10-22(25(16-20)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-19-7-5-6-8-24(19)37(2)42(4,39)40;1-5-17-13-21(24(38-3)15-23(17)35-11-9-30-10-12-35)33-25-31-16-19(26(27,28)29)20(32-25)14-18-7-6-8-22(18)34(2)39(4,36)37;;/h16,18-19,21,25H,8-15,17H2,1-7H3,(H,34,35,36);9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35);13,15-16,18,22,30H,5-12,14H2,1-4H3,(H,31,32,33);2*1H4/t21-,25+;19-,24+;18-,22?;;/m000../s1
InChIKeyLJWVFXZEQNGWBY-JLHATIAJSA-N
XLogP15.08
TPSA307.35 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001842.28
LogP ≤ 515.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46205676
N-(5-ethyl-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 58200910
N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
CID 58200925
N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
CID 58200952
N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
CID 58200982
N-[(1R,2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
CID 58201018
2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 58201022
N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
CID 58201042
N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
CID 58201089
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 58201097
N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
CID 58201102
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 58201131

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide (CID 159372274) is N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide is C.C.CCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1.COc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.COc1cc(NC(=O)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is LJWVFXZEQNGWBY-JLHATIAJSA-N. The full InChI is InChI=1S/C30H45F3N6O3S.C28H39F3N6O4S.C26H37F3N6O3S.2CH4/c1-20-16-24(27(42-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-8-9-11-25(21)37(5)43(7,40)41;1-36-13-11-18(12-14-36)26(38)33-20-9-10-22(25(16-20)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-19-7-5-6-8-24(19)37(2)42(4,39)40;1-5-17-13-21(24(38-3)15-23(17)35-11-9-30-10-12-35)33-25-31-16-19(26(27,28)29)20(32-25)14-18-7-6-8-22(18)34(2)39(4,36)37;;/h16,18-19,21,25H,8-15,17H2,1-7H3,(H,34,35,36);9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35);13,15-16,18,22,30H,5-12,14H2,1-4H3,(H,31,32,33);2*1H4/t21-,25+;19-,24+;18-,22?;;/m000../s1.
What are the key properties of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?
N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 1842.28 g/mol, XLogP of 15.08, 26 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 159372274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).