(1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C94H113Cl3F5N29O2 — CID 158706128

About (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

(1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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 158706128) has the molecular formula C94H113Cl3F5N29O2 and a molecular weight of 1882.49 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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: (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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: 158706128
• Molecular Formula: C94H113Cl3F5N29O2
• Molecular Weight: 1882.49 g/mol
• Exact Mass: 1879.86
• IUPAC Name: (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)C5(N)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(N(C)C)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3C)ncc2C(F)(F)F)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C26H32ClFN8O.C25H29ClFN7O.C22H26F3N7.C21H26ClN7/c1-15-11-21(30-25-29-14-19(27)23(32-25)31-22-12-16(2)33-34-22)20(28)13-18(15)17-5-9-36(10-6-17)24(37)26(7-8-26)35(3)4;1-14-9-17(11-21-29-13-19(26)23(30-21)31-22-10-15(2)32-33-22)20(27)12-18(14)16-3-7-34(8-4-16)24(35)25(28)5-6-25;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;1-12-9-18(13(2)8-16(12)15-4-6-23-7-5-15)25-21-24-11-17(22)20(27-21)26-19-10-14(3)28-29-19/h11-14,17H,5-10H2,1-4H3,(H3,29,30,31,32,33,34);9-10,12-13,16H,3-8,11,28H2,1-2H3,(H2,29,30,31,32,33);8-11,15,26H,4-7H2,1-3H3,(H3,27,28,29,30,31,32);8-11,15,23H,4-7H2,1-3H3,(H3,24,25,26,27,28,29)
• InChIKey: IIDCLRYUNGDGRV-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 395.99 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1882.49
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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 (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158706128) is (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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 (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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 (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)C5(N)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(N(C)C)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3C)ncc2C(F)(F)F)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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 IIDCLRYUNGDGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN8O.C25H29ClFN7O.C22H26F3N7.C21H26ClN7/c1-15-11-21(30-25-29-14-19(27)23(32-25)31-22-12-16(2)33-34-22)20(28)13-18(15)17-5-9-36(10-6-17)24(37)26(7-8-26)35(3)4;1-14-9-17(11-21-29-13-19(26)23(30-21)31-22-10-15(2)32-33-22)20(27)12-18(14)16-3-7-34(8-4-16)24(35)25(28)5-6-25;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;1-12-9-18(13(2)8-16(12)15-4-6-23-7-5-15)25-21-24-11-17(22)20(27-21)26-19-10-14(3)28-29-19/h11-14,17H,5-10H2,1-4H3,(H3,29,30,31,32,33,34);9-10,12-13,16H,3-8,11,28H2,1-2H3,(H2,29,30,31,32,33);8-11,15,26H,4-7H2,1-3H3,(H3,27,28,29,30,31,32);8-11,15,23H,4-7H2,1-3H3,(H3,24,25,26,27,28,29).

What are the key properties of (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

(1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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 1882.49 g/mol, XLogP of 18.87, 23 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;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 158706128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).