2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid

C96H118Cl4F5N27O6S2 — CID 161134147

About 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid

2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid (PubChem CID 161134147) has the molecular formula C96H118Cl4F5N27O6S2 and a molecular weight of 2047.12 g/mol. Its IUPAC name is 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid
• PubChem CID: 161134147
• Molecular Formula: C96H118Cl4F5N27O6S2
• Molecular Weight: 2047.12 g/mol
• Exact Mass: 2043.79
• IUPAC Name: 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid
• SMILES: Cc1cc(C2CCNCC2)c(C)cc1Cc1ncc(Cl)c(Cc2cc(C(F)(F)F)n[nH]2)n1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(C)C(=O)O)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCCS(=O)(=O)N5CCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCS(C)(=O)=O)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C27H37ClN8O2S.C23H25ClF3N5.C23H29ClFN7O2S.C23H27ClFN7O2/c1-18-15-24(30-27-29-17-23(28)26(32-27)31-25-16-20(3)33-34-25)19(2)14-22(18)21-6-11-35(12-7-21)8-5-13-39(37,38)36-9-4-10-36;1-13-8-18(15-3-5-28-6-4-15)14(2)7-16(13)9-22-29-12-19(24)20(30-22)10-17-11-21(32-31-17)23(25,26)27;1-14-10-20(27-23-26-13-18(24)22(29-23)28-21-11-15(2)30-31-21)19(25)12-17(14)16-4-6-32(7-5-16)8-9-35(3,33)34;1-12-8-19(18(25)10-16(12)15-4-6-32(7-5-15)14(3)22(33)34)27-23-26-11-17(24)21(29-23)28-20-9-13(2)30-31-20/h14-17,21H,4-13H2,1-3H3,(H3,29,30,31,32,33,34);7-8,11-12,15,28H,3-6,9-10H2,1-2H3,(H,31,32);10-13,16H,4-9H2,1-3H3,(H3,26,27,28,29,30,31);8-11,14-15H,4-7H2,1-3H3,(H,33,34)(H3,26,27,28,29,30,31)
• InChIKey: UMOPSKYINBGHGL-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 420.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2047.12
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid?

The IUPAC name of 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid (CID 161134147) is 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid is Cc1cc(C2CCNCC2)c(C)cc1Cc1ncc(Cl)c(Cc2cc(C(F)(F)F)n[nH]2)n1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(C)C(=O)O)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCCS(=O)(=O)N5CCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCS(C)(=O)=O)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid?

The InChIKey is UMOPSKYINBGHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN8O2S.C23H25ClF3N5.C23H29ClFN7O2S.C23H27ClFN7O2/c1-18-15-24(30-27-29-17-23(28)26(32-27)31-25-16-20(3)33-34-25)19(2)14-22(18)21-6-11-35(12-7-21)8-5-13-39(37,38)36-9-4-10-36;1-13-8-18(15-3-5-28-6-4-15)14(2)7-16(13)9-22-29-12-19(24)20(30-22)10-17-11-21(32-31-17)23(25,26)27;1-14-10-20(27-23-26-13-18(24)22(29-23)28-21-11-15(2)30-31-21)19(25)12-17(14)16-4-6-32(7-5-16)8-9-35(3,33)34;1-12-8-19(18(25)10-16(12)15-4-6-32(7-5-15)14(3)22(33)34)27-23-26-11-17(24)21(29-23)28-20-9-13(2)30-31-20/h14-17,21H,4-13H2,1-3H3,(H3,29,30,31,32,33,34);7-8,11-12,15,28H,3-6,9-10H2,1-2H3,(H,31,32);10-13,16H,4-9H2,1-3H3,(H3,26,27,28,29,30,31);8-11,14-15H,4-7H2,1-3H3,(H,33,34)(H3,26,27,28,29,30,31).

What are the key properties of 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid?

2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid has a molecular weight of 2047.12 g/mol, XLogP of 19.08, 30 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[1-[3-(azetidin-1-ylsulfonyl)propyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 161134147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).