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

C99H121F18N33O2S4 — CID 158091279

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

5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen (PubChem CID 158091279) has the molecular formula C99H121F18N33O2S4 and a molecular weight of 2275.52 g/mol. Its IUPAC name is 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
• PubChem CID: 158091279
• Molecular Formula: C99H121F18N33O2S4
• Molecular Weight: 2275.52 g/mol
• Exact Mass: 2273.90
• IUPAC Name: 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4c(c3)CN(CC(C)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(CC(F)(F)F)CC4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H36F2N8OS.C24H24F6N8OS.C24H24F4N8S.C22H21F6N9S.8H2/c1-19-14-25(36-35-19)32-24-16-26(38-12-10-37(11-13-38)21-6-4-3-5-7-21)34-28(33-24)41-22-8-9-23-20(15-22)17-39(27(23)40)18-29(2,30)31;1-14-8-19(35-34-14)31-18-10-20(37-6-4-36(5-7-37)12-23(25,26)27)33-22(32-18)40-16-2-3-17-15(9-16)11-38(21(17)39)13-24(28,29)30;1-14-3-4-16-10-17(11-18(25)22(16)29-14)37-23-31-19(30-20-9-15(2)33-34-20)12-21(32-23)36-7-5-35(6-8-36)13-24(26,27)28;1-13-8-17(34-33-13)30-16-9-19(36-6-4-35(5-7-36)12-21(23,24)25)32-20(31-16)38-14-2-3-18-29-15(22(26,27)28)11-37(18)10-14;;;;;;;;/h8-9,14-16,21H,3-7,10-13,17-18H2,1-2H3,(H2,32,33,34,35,36);2-3,8-10H,4-7,11-13H2,1H3,(H2,31,32,33,34,35);3-4,9-12H,5-8,13H2,1-2H3,(H2,30,31,32,33,34);2-3,8-11H,4-7,12H2,1H3,(H2,30,31,32,33,34);8*1H
• InChIKey: FODBTFVUXGQVNJ-UHFFFAOYSA-N
• XLogP: 21.88
• TPSA: 362.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.52
LogP ≤ 5	21.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

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

The IUPAC name of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen (CID 158091279) is 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen.

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

The canonical SMILES for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen is Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4c(c3)CN(CC(C)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(CC(F)(F)F)CC4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?

The InChIKey is FODBTFVUXGQVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8OS.C24H24F6N8OS.C24H24F4N8S.C22H21F6N9S.8H2/c1-19-14-25(36-35-19)32-24-16-26(38-12-10-37(11-13-38)21-6-4-3-5-7-21)34-28(33-24)41-22-8-9-23-20(15-22)17-39(27(23)40)18-29(2,30)31;1-14-8-19(35-34-14)31-18-10-20(37-6-4-36(5-7-37)12-23(25,26)27)33-22(32-18)40-16-2-3-17-15(9-16)11-38(21(17)39)13-24(28,29)30;1-14-3-4-16-10-17(11-18(25)22(16)29-14)37-23-31-19(30-20-9-15(2)33-34-20)12-21(32-23)36-7-5-35(6-8-36)13-24(26,27)28;1-13-8-17(34-33-13)30-16-9-19(36-6-4-35(5-7-36)12-21(23,24)25)32-20(31-16)38-14-2-3-18-29-15(22(26,27)28)11-37(18)10-14;;;;;;;;/h8-9,14-16,21H,3-7,10-13,17-18H2,1-2H3,(H2,32,33,34,35,36);2-3,8-10H,4-7,11-13H2,1H3,(H2,31,32,33,34,35);3-4,9-12H,5-8,13H2,1-2H3,(H2,30,31,32,33,34);2-3,8-11H,4-7,12H2,1H3,(H2,30,31,32,33,34);8*1H.

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

5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 2275.52 g/mol, XLogP of 21.88, 27 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 158091279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).