2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol

C96H118Cl3F8N29O6S2 — CID 160895100

About 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol

2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol (PubChem CID 160895100) has the molecular formula C96H118Cl3F8N29O6S2 and a molecular weight of 2096.67 g/mol. Its IUPAC name is 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
• PubChem CID: 160895100
• Molecular Formula: C96H118Cl3F8N29O6S2
• Molecular Weight: 2096.67 g/mol
• Exact Mass: 2093.82
• IUPAC Name: 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
• SMILES: Cc1cc(C2CCN(C(=O)CN(C)C)CC2)c(C)cc1Cc1ncc(Cl)c(Nc2cc(C(F)(F)F)[nH]n2)n1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCO)CC4)cc3C)ncc2C(F)(F)F)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCS(=O)(=O)N5CCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(S(C)(=O)=O)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C26H31ClF3N7O.C25H32ClFN8O2S.C24H30F3N7O.C21H25ClFN7O2S/c1-15-10-19(17-5-7-37(8-6-17)24(38)14-36(3)4)16(2)9-18(15)11-22-31-13-20(27)25(32-22)33-23-12-21(34-35-23)26(28,29)30;1-16-12-22(29-25-28-15-20(26)24(31-25)30-23-13-17(2)32-33-23)21(27)14-19(16)18-4-8-34(9-5-18)10-11-38(36,37)35-6-3-7-35;1-14-11-20(15(2)10-18(14)17-4-6-34(7-5-17)8-9-35)29-23-28-13-19(24(25,26)27)22(31-23)30-21-12-16(3)32-33-21;1-12-8-18(17(23)10-15(12)14-4-6-30(7-5-14)33(3,31)32)25-21-24-11-16(22)20(27-21)26-19-9-13(2)28-29-19/h9-10,12-13,17H,5-8,11,14H2,1-4H3,(H2,31,32,33,34,35);12-15,18H,3-11H2,1-2H3,(H3,28,29,30,31,32,33);10-13,17,35H,4-9H2,1-3H3,(H3,28,29,30,31,32,33);8-11,14H,4-7H2,1-3H3,(H3,24,25,26,27,28,29)
• InChIKey: SOTQTAHNXUTKTA-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 427.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.67
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?

The IUPAC name of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol (CID 160895100) is 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol is Cc1cc(C2CCN(C(=O)CN(C)C)CC2)c(C)cc1Cc1ncc(Cl)c(Nc2cc(C(F)(F)F)[nH]n2)n1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCO)CC4)cc3C)ncc2C(F)(F)F)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCS(=O)(=O)N5CCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(S(C)(=O)=O)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?

The InChIKey is SOTQTAHNXUTKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N7O.C25H32ClFN8O2S.C24H30F3N7O.C21H25ClFN7O2S/c1-15-10-19(17-5-7-37(8-6-17)24(38)14-36(3)4)16(2)9-18(15)11-22-31-13-20(27)25(32-22)33-23-12-21(34-35-23)26(28,29)30;1-16-12-22(29-25-28-15-20(26)24(31-25)30-23-13-17(2)32-33-23)21(27)14-19(16)18-4-8-34(9-5-18)10-11-38(36,37)35-6-3-7-35;1-14-11-20(15(2)10-18(14)17-4-6-34(7-5-17)8-9-35)29-23-28-13-19(24(25,26)27)22(31-23)30-21-12-16(3)32-33-21;1-12-8-18(17(23)10-15(12)14-4-6-30(7-5-14)33(3,31)32)25-21-24-11-16(22)20(27-21)26-19-9-13(2)28-29-19/h9-10,12-13,17H,5-8,11,14H2,1-4H3,(H2,31,32,33,34,35);12-15,18H,3-11H2,1-2H3,(H3,28,29,30,31,32,33);10-13,17,35H,4-9H2,1-3H3,(H3,28,29,30,31,32,33);8-11,14H,4-7H2,1-3H3,(H3,24,25,26,27,28,29).

What are the key properties of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?

2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol has a molecular weight of 2096.67 g/mol, XLogP of 18.44, 29 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 160895100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).