2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide

C113H138Cl5F3N38O3 — CID 160530934

About 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide

2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide (PubChem CID 160530934) has the molecular formula C113H138Cl5F3N38O3 and a molecular weight of 2310.87 g/mol. Its IUPAC name is 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide
• PubChem CID: 160530934
• Molecular Formula: C113H138Cl5F3N38O3
• Molecular Weight: 2310.87 g/mol
• Exact Mass: 2307.02
• IUPAC Name: 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide
• SMILES: CCNC(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(N)=O)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(N)=O)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CNC4)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C24H27ClF3N7.2C24H31ClN8O.C22H27ClN8O.C19H22ClN7/c1-13-7-20(30-23-29-11-18(25)22(32-23)31-21-8-14(2)33-34-21)19(26)9-17(13)15-3-5-35(6-4-15)12-16-10-24(16,27)28;1-14-11-20(15(2)10-18(14)17-4-7-33(8-5-17)9-6-21(26)34)28-24-27-13-19(25)23(30-24)29-22-12-16(3)31-32-22;1-5-26-24(34)33-8-6-17(7-9-33)18-10-15(3)20(11-14(18)2)28-23-27-13-19(25)22(30-23)29-21-12-16(4)31-32-21;1-12-9-18(13(2)8-16(12)15-4-6-31(7-5-15)21(24)32)26-22-25-11-17(23)20(28-22)27-19-10-14(3)29-30-19;1-10-5-16(11(2)4-14(10)13-7-21-8-13)23-19-22-9-15(20)18(25-19)24-17-6-12(3)26-27-17/h7-9,11,15-16H,3-6,10,12H2,1-2H3,(H3,29,30,31,32,33,34);10-13,17H,4-9H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31,32);10-13,17H,5-9H2,1-4H3,(H,26,34)(H3,27,28,29,30,31,32);8-11,15H,4-7H2,1-3H3,(H2,24,32)(H3,25,26,27,28,29,30);4-6,9,13,21H,7-8H2,1-3H3,(H3,22,23,24,25,26,27)
• InChIKey: QVNFQRXEIOKZAF-UHFFFAOYSA-N
• XLogP: 23.90
• TPSA: 532.87 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.87
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide?

The IUPAC name of 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide (CID 160530934) is 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide.

What is the SMILES notation for 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide?

The canonical SMILES for 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide is CCNC(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(N)=O)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(N)=O)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CNC4)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide?

The InChIKey is QVNFQRXEIOKZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N7.2C24H31ClN8O.C22H27ClN8O.C19H22ClN7/c1-13-7-20(30-23-29-11-18(25)22(32-23)31-21-8-14(2)33-34-21)19(26)9-17(13)15-3-5-35(6-4-15)12-16-10-24(16,27)28;1-14-11-20(15(2)10-18(14)17-4-7-33(8-5-17)9-6-21(26)34)28-24-27-13-19(25)23(30-24)29-22-12-16(3)31-32-22;1-5-26-24(34)33-8-6-17(7-9-33)18-10-15(3)20(11-14(18)2)28-23-27-13-19(25)22(30-23)29-21-12-16(4)31-32-21;1-12-9-18(13(2)8-16(12)15-4-6-31(7-5-15)21(24)32)26-22-25-11-17(23)20(28-22)27-19-10-14(3)29-30-19;1-10-5-16(11(2)4-14(10)13-7-21-8-13)23-19-22-9-15(20)18(25-19)24-17-6-12(3)26-27-17/h7-9,11,15-16H,3-6,10,12H2,1-2H3,(H3,29,30,31,32,33,34);10-13,17H,4-9H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31,32);10-13,17H,5-9H2,1-4H3,(H,26,34)(H3,27,28,29,30,31,32);8-11,15H,4-7H2,1-3H3,(H2,24,32)(H3,25,26,27,28,29,30);4-6,9,13,21H,7-8H2,1-3H3,(H3,22,23,24,25,26,27).

What are the key properties of 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide?

2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide has a molecular weight of 2310.87 g/mol, XLogP of 23.90, 31 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-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]-2,5-dimethylphenyl]-N-ethylpiperidine-1-carboxamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxamide;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 160530934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).