2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C101H122Cl5F3N28O3 — CID 158251099

About 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158251099) has the molecular formula C101H122Cl5F3N28O3 and a molecular weight of 2010.54 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 158251099
• Molecular Formula: C101H122Cl5F3N28O3
• Molecular Weight: 2010.54 g/mol
• Exact Mass: 2006.86
• IUPAC Name: 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(C2CCN(C3CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1.Cc1cc(Nc2nc(Cc3cc(Cl)c(C4CCN(C(=O)CN5CCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Cc3cc(Cl)c(C4CCN(C(=O)CN5CCOCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3C)ncc2C(F)(F)F)n[nH]1
• InChI: InChI=1S/C27H33Cl2N7O2.C26H31Cl2N7O.C26H32ClN7.C22H26F3N7/c1-17-11-21(19-3-5-36(6-4-19)26(37)16-35-7-9-38-10-8-35)22(28)13-20(17)14-24-30-15-23(29)27(31-24)32-25-12-18(2)33-34-25;1-16-10-20(18-4-8-35(9-5-18)25(36)15-34-6-3-7-34)21(27)12-19(16)13-23-29-14-22(28)26(30-23)31-24-11-17(2)32-33-24;1-15-12-22(16(2)11-20(15)17-7-9-34(10-8-17)19-5-6-19)29-26-28-14-21(27)25(31-26)30-24-13-23(32-33-24)18-3-4-18;1-12-9-18(13(2)8-16(12)15-4-6-26-7-5-15)28-21-27-11-17(22(23,24)25)20(30-21)29-19-10-14(3)31-32-19/h11-13,15,19H,3-10,14,16H2,1-2H3,(H2,30,31,32,33,34);10-12,14,18H,3-9,13,15H2,1-2H3,(H2,29,30,31,32,33);11-14,17-19H,3-10H2,1-2H3,(H3,28,29,30,31,32,33);8-11,15,26H,4-7H2,1-3H3,(H3,27,28,29,30,31,32)
• InChIKey: GGSLISQXOADMNV-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 361.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.54
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158251099) is 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(C2CCN(C3CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1.Cc1cc(Nc2nc(Cc3cc(Cl)c(C4CCN(C(=O)CN5CCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Cc3cc(Cl)c(C4CCN(C(=O)CN5CCOCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3C)ncc2C(F)(F)F)n[nH]1.

What is the InChIKey of 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GGSLISQXOADMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N7O2.C26H31Cl2N7O.C26H32ClN7.C22H26F3N7/c1-17-11-21(19-3-5-36(6-4-19)26(37)16-35-7-9-38-10-8-35)22(28)13-20(17)14-24-30-15-23(29)27(31-24)32-25-12-18(2)33-34-25;1-16-10-20(18-4-8-35(9-5-18)25(36)15-34-6-3-7-34)21(27)12-19(16)13-23-29-14-22(28)26(30-23)31-24-11-17(2)32-33-24;1-15-12-22(16(2)11-20(15)17-7-9-34(10-8-17)19-5-6-19)29-26-28-14-21(27)25(31-26)30-24-13-23(32-33-24)18-3-4-18;1-12-9-18(13(2)8-16(12)15-4-6-26-7-5-15)28-21-27-11-17(22(23,24)25)20(30-21)29-19-10-14(3)31-32-19/h11-13,15,19H,3-10,14,16H2,1-2H3,(H2,30,31,32,33,34);10-12,14,18H,3-9,13,15H2,1-2H3,(H2,29,30,31,32,33);11-14,17-19H,3-10H2,1-2H3,(H3,28,29,30,31,32,33);8-11,15,26H,4-7H2,1-3H3,(H3,27,28,29,30,31,32).

What are the key properties of 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2010.54 g/mol, XLogP of 20.64, 26 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]ethanone;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-methylphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;5-chloro-2-N-[4-(1-cyclopropylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158251099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).