6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen

C98H126F16N34S4 — CID 161489031

IUPAC6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen
SMILESCc1c[nH]c(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1.Cc1cc(Nc2cc(C3CCN(C4CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(C)(C)CF)CC3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H30F3N9S.C25H27F3N8S.C24H27F4N9S.C23H22F6N8S.10H2/c1-16-13-22(36-35-16)32-21-15-23(38-11-9-37(10-12-38)17-5-3-2-4-6-17)34-25(33-21)39-18-7-8-19-20(14-18)31-24(30-19)26(27,28)29;1-14-11-22(34-33-14)31-21-13-19(15-7-9-36(10-8-15)16-3-4-16)30-24(32-21)37-17-5-6-18-20(12-17)35(2)23(29-18)25(26,27)28;1-15-10-19(34-33-15)30-18-11-21(35-6-8-37(9-7-35)23(2,3)14-25)32-22(31-18)38-16-4-5-20-29-17(24(26,27)28)13-36(20)12-16;1-13-8-17(30-11-13)33-18-10-19(37-6-4-36(5-7-37)12-22(24,25)26)35-21(34-18)38-14-2-3-15-16(9-14)32-20(31-15)23(27,28)29;;;;;;;;;;/h7-8,13-15,17H,2-6,9-12H2,1H3,(H,30,31)(H2,32,33,34,35,36);5-6,11-13,15-16H,3-4,7-10H2,1-2H3,(H2,30,31,32,33,34);4-5,10-13H,6-9,14H2,1-3H3,(H2,30,31,32,33,34);2-3,8-11,30H,4-7,12H2,1H3,(H,31,32)(H,33,34,35);10*1H
InChIKeyWFJCBRAHDFQHFI-UHFFFAOYSA-N
MW2212.56 g/mol
LogP24.39
Rot. Bonds25

About 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen

6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen (PubChem CID 161489031) has the molecular formula C98H126F16N34S4 and a molecular weight of 2212.56 g/mol. Its IUPAC name is 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen
PubChem CID161489031
Molecular FormulaC98H126F16N34S4
Molecular Weight2212.56 g/mol
Exact Mass2210.95
IUPAC Name6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen
SMILESCc1c[nH]c(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1.Cc1cc(Nc2cc(C3CCN(C4CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(C)(C)CF)CC3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H30F3N9S.C25H27F3N8S.C24H27F4N9S.C23H22F6N8S.10H2/c1-16-13-22(36-35-16)32-21-15-23(38-11-9-37(10-12-38)17-5-3-2-4-6-17)34-25(33-21)39-18-7-8-19-20(14-18)31-24(30-19)26(27,28)29;1-14-11-22(34-33-14)31-21-13-19(15-7-9-36(10-8-15)16-3-4-16)30-24(32-21)37-17-5-6-18-20(12-17)35(2)23(29-18)25(26,27)28;1-15-10-19(34-33-15)30-18-11-21(35-6-8-37(9-7-35)23(2,3)14-25)32-22(31-18)38-16-4-5-20-29-17(24(26,27)28)13-36(20)12-16;1-13-8-17(30-11-13)33-18-10-19(37-6-4-36(5-7-37)12-22(24,25)26)35-21(34-18)38-14-2-3-15-16(9-14)32-20(31-15)23(27,28)29;;;;;;;;;;/h7-8,13-15,17H,2-6,9-12H2,1H3,(H,30,31)(H2,32,33,34,35,36);5-6,11-13,15-16H,3-4,7-10H2,1-2H3,(H2,30,31,32,33,34);4-5,10-13H,6-9,14H2,1-3H3,(H2,30,31,32,33,34);2-3,8-11,30H,4-7,12H2,1H3,(H,31,32)(H,33,34,35);10*1H
InChIKeyWFJCBRAHDFQHFI-UHFFFAOYSA-N
XLogP24.39
TPSA368.23 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002212.56
LogP ≤ 524.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
CID 157121403
4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;6-(2-methyl-3H-benzimidazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;N-methyl-6-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 158248038
6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
CID 159871271
6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
CID 161034189
4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide;4-[3-(1,1-difluoroethyl)phenyl]-N-(1-methylbenzimidazol-2-yl)piperazine-1-carbothioamide;N-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(5-phenyl-1H-imidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;bis(N-(1H-1,2,4-triazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide)
CID 161116625
4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide;4-[3-(1,1-difluoroethyl)phenyl]-N-(1-methylbenzimidazol-2-yl)piperazine-1-carbothioamide;N-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(5-phenyl-1H-imidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(1H-1,2,4-triazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 163417446
5-[3-[7-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]pyridin-3-amine
CID 162602273
1-cyclopentyl-N-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine;5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 157174167
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylimidazo[1,2-c]pyrimidine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 157370607
5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine;5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine;N-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine;3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 157781810
N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2-methylsulfanylaniline;N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3-methylsulfanylaniline;N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-4-methylsulfanylaniline
CID 157924847
5-(4H-imidazol-2-yl)-4-(3-methylphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole;5-(4H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1,3-thiazole;5-(4H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole;(3S)-1-[[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine
CID 157934002

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen (CID 161489031) is 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen is Cc1c[nH]c(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)c1.Cc1cc(Nc2cc(C3CCN(C4CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(C)(C)CF)CC3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
The InChIKey is WFJCBRAHDFQHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9S.C25H27F3N8S.C24H27F4N9S.C23H22F6N8S.10H2/c1-16-13-22(36-35-16)32-21-15-23(38-11-9-37(10-12-38)17-5-3-2-4-6-17)34-25(33-21)39-18-7-8-19-20(14-18)31-24(30-19)26(27,28)29;1-14-11-22(34-33-14)31-21-13-19(15-7-9-36(10-8-15)16-3-4-16)30-24(32-21)37-17-5-6-18-20(12-17)35(2)23(29-18)25(26,27)28;1-15-10-19(34-33-15)30-18-11-21(35-6-8-37(9-7-35)23(2,3)14-25)32-22(31-18)38-16-4-5-20-29-17(24(26,27)28)13-36(20)12-16;1-13-8-17(30-11-13)33-18-10-19(37-6-4-36(5-7-37)12-22(24,25)26)35-21(34-18)38-14-2-3-15-16(9-14)32-20(31-15)23(27,28)29;;;;;;;;;;/h7-8,13-15,17H,2-6,9-12H2,1H3,(H,30,31)(H2,32,33,34,35,36);5-6,11-13,15-16H,3-4,7-10H2,1-2H3,(H2,30,31,32,33,34);4-5,10-13H,6-9,14H2,1-3H3,(H2,30,31,32,33,34);2-3,8-11,30H,4-7,12H2,1H3,(H,31,32)(H,33,34,35);10*1H.
What are the key properties of 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen has a molecular weight of 2212.56 g/mol, XLogP of 24.39, 25 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 161489031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).