6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen

C104H137F11N34OS4 — CID 159371091

About 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen

6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen (PubChem CID 159371091) has the molecular formula C104H137F11N34OS4 and a molecular weight of 2216.72 g/mol. Its IUPAC name is 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen
• PubChem CID: 159371091
• Molecular Formula: C104H137F11N34OS4
• Molecular Weight: 2216.72 g/mol
• Exact Mass: 2215.04
• IUPAC Name: 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CCN(C(C)(C)CF)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C5CCCCC5)CC4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H33FN8S.C27H32F3N9S.C26H30F4N8OS.C23H24F3N9S.9H2/c1-18-8-9-20-15-22(16-23(29)27(20)30-18)38-28-32-24(31-25-14-19(2)34-35-25)17-26(33-28)37-12-10-36(11-13-37)21-6-4-3-5-7-21;1-17-14-23(36-35-17)32-22-16-24(39-12-10-38(11-13-39)18-6-4-3-5-7-18)34-26(33-22)40-19-8-9-20-21(15-19)37(2)25(31-20)27(28,29)30;1-16-10-21(35-34-16)31-20-12-22(36-6-8-38(9-7-36)25(2,3)14-27)33-24(32-20)40-18-4-5-19-17(11-18)13-37(23(19)39)15-26(28,29)30;1-13-10-19(33-32-13)29-18-12-20(35-8-6-34(7-9-35)14-2-3-14)31-22(30-18)36-15-4-5-16-17(11-15)28-21(27-16)23(24,25)26;;;;;;;;;/h8-9,14-17,21H,3-7,10-13H2,1-2H3,(H2,31,32,33,34,35);8-9,14-16,18H,3-7,10-13H2,1-2H3,(H2,32,33,34,35,36);4-5,10-12H,6-9,13-15H2,1-3H3,(H2,31,32,33,34,35);4-5,10-12,14H,2-3,6-9H2,1H3,(H,27,28)(H2,29,30,31,32,33);9*1H
• InChIKey: LJTGAHBQJJWSHE-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 371.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2216.72
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

The IUPAC name of 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen (CID 159371091) is 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen.

What is the SMILES notation for 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

The canonical SMILES for 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen is Cc1cc(Nc2cc(N3CCN(C(C)(C)CF)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C5CCCCC5)CC4)n3)cc(F)c2n1.[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)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

The InChIKey is LJTGAHBQJJWSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8S.C27H32F3N9S.C26H30F4N8OS.C23H24F3N9S.9H2/c1-18-8-9-20-15-22(16-23(29)27(20)30-18)38-28-32-24(31-25-14-19(2)34-35-25)17-26(33-28)37-12-10-36(11-13-37)21-6-4-3-5-7-21;1-17-14-23(36-35-17)32-22-16-24(39-12-10-38(11-13-39)18-6-4-3-5-7-18)34-26(33-22)40-19-8-9-20-21(15-19)37(2)25(31-20)27(28,29)30;1-16-10-21(35-34-16)31-20-12-22(36-6-8-38(9-7-36)25(2,3)14-27)33-24(32-20)40-18-4-5-19-17(11-18)13-37(23(19)39)15-26(28,29)30;1-13-10-19(33-32-13)29-18-12-20(35-8-6-34(7-9-35)14-2-3-14)31-22(30-18)36-15-4-5-16-17(11-15)28-21(27-16)23(24,25)26;;;;;;;;;/h8-9,14-17,21H,3-7,10-13H2,1-2H3,(H2,31,32,33,34,35);8-9,14-16,18H,3-7,10-13H2,1-2H3,(H2,32,33,34,35,36);4-5,10-12H,6-9,13-15H2,1-3H3,(H2,31,32,33,34,35);4-5,10-12,14H,2-3,6-9H2,1H3,(H,27,28)(H2,29,30,31,32,33);9*1H.

What are the key properties of 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen has a molecular weight of 2216.72 g/mol, XLogP of 23.20, 26 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen is sourced from PubChem (CID 159371091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).