5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate

C96H121Cl4F4N31O3 — CID 157193877

About 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate

5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 157193877) has the molecular formula C96H121Cl4F4N31O3 and a molecular weight of 1975.04 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate
• PubChem CID: 157193877
• Molecular Formula: C96H121Cl4F4N31O3
• Molecular Weight: 1975.04 g/mol
• Exact Mass: 1971.90
• IUPAC Name: 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate
• SMILES: CCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)NCCN(C)C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)OCCN(C)C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCC5)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C25H33ClFN9O.C25H32ClFN8O2.C24H29ClFN7.C22H27ClFN7/c1-15-11-21(30-24-29-14-19(26)23(32-24)31-22-12-16(2)33-34-22)20(27)13-18(15)17-5-8-36(9-6-17)25(37)28-7-10-35(3)4;1-15-11-21(29-24-28-14-19(26)23(31-24)30-22-12-16(2)32-33-22)20(27)13-18(15)17-5-7-35(8-6-17)25(36)37-10-9-34(3)4;1-14-10-21(20(26)12-18(14)16-6-8-33(9-7-16)17-4-3-5-17)28-24-27-13-19(25)23(30-24)29-22-11-15(2)31-32-22;1-4-15-10-20(30-29-15)27-21-17(23)12-25-22(28-21)26-19-9-13(2)16(11-18(19)24)14-5-7-31(3)8-6-14/h11-14,17H,5-10H2,1-4H3,(H,28,37)(H3,29,30,31,32,33,34);11-14,17H,5-10H2,1-4H3,(H3,28,29,30,31,32,33);10-13,16-17H,3-9H2,1-2H3,(H3,27,28,29,30,31,32);9-12,14H,4-8H2,1-3H3,(H3,25,26,27,28,29,30)
• InChIKey: AQABBLYMXRRJHM-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 388.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.04
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?

The IUPAC name of 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate (CID 157193877) is 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate.

What is the SMILES notation for 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?

The canonical SMILES for 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate is CCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)NCCN(C)C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)OCCN(C)C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCC5)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?

The InChIKey is AQABBLYMXRRJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN9O.C25H32ClFN8O2.C24H29ClFN7.C22H27ClFN7/c1-15-11-21(30-24-29-14-19(26)23(32-24)31-22-12-16(2)33-34-22)20(27)13-18(15)17-5-8-36(9-6-17)25(37)28-7-10-35(3)4;1-15-11-21(29-24-28-14-19(26)23(31-24)30-22-12-16(2)32-33-22)20(27)13-18(15)17-5-7-35(8-6-17)25(36)37-10-9-34(3)4;1-14-10-21(20(26)12-18(14)16-6-8-33(9-7-16)17-4-3-5-17)28-24-27-13-19(25)23(30-24)29-22-11-15(2)31-32-22;1-4-15-10-20(30-29-15)27-21-17(23)12-25-22(28-21)26-19-9-13(2)16(11-18(19)24)14-5-7-31(3)8-6-14/h11-14,17H,5-10H2,1-4H3,(H,28,37)(H3,29,30,31,32,33,34);11-14,17H,5-10H2,1-4H3,(H3,28,29,30,31,32,33);10-13,16-17H,3-9H2,1-2H3,(H3,27,28,29,30,31,32);9-12,14H,4-8H2,1-3H3,(H3,25,26,27,28,29,30).

What are the key properties of 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?

5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 1975.04 g/mol, XLogP of 20.51, 28 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-(1-cyclobutylpiperidin-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide;2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 157193877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).