2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C101H126Cl4F6N30O3 — CID 160685521

About 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 160685521) has the molecular formula C101H126Cl4F6N30O3 and a molecular weight of 2064.13 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 160685521
• Molecular Formula: C101H126Cl4F6N30O3
• Molecular Weight: 2064.13 g/mol
• Exact Mass: 2060.93
• IUPAC Name: 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CNC(C)(C)C(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2Cl)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C)(C)N)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCOCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3F)ncc2C(F)(F)F)n[nH]1
• InChI: InChI=1S/C26H34ClN7O.C25H32Cl2N8O.C25H33ClN8O.C25H27F6N7/c1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-35-11-7-20;1-14-10-17(16-6-8-35(9-7-16)23(36)25(3,4)28-5)18(26)12-20(14)30-24-29-13-19(27)22(32-24)31-21-11-15(2)33-34-21;1-14-11-20(29-24-28-13-19(26)22(31-24)30-21-12-16(3)32-33-21)15(2)10-18(14)17-6-8-34(9-7-17)23(35)25(4,5)27;1-13-7-20(19(26)9-17(13)15-3-5-38(6-4-15)12-16-10-24(16,27)28)33-23-32-11-18(25(29,30)31)22(35-23)34-21-8-14(2)36-37-21/h12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33);10-13,16,28H,6-9H2,1-5H3,(H3,29,30,31,32,33,34);10-13,17H,6-9,27H2,1-5H3,(H3,28,29,30,31,32,33);7-9,11,15-16H,3-6,10,12H2,1-2H3,(H3,32,33,34,35,36,37)
• InChIKey: ROSDKKAMKNQXAE-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 408.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.13
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 160685521) is 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNC(C)(C)C(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2Cl)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C)(C)N)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCOCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3F)ncc2C(F)(F)F)n[nH]1.

What is the InChIKey of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is ROSDKKAMKNQXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O.C25H32Cl2N8O.C25H33ClN8O.C25H27F6N7/c1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-35-11-7-20;1-14-10-17(16-6-8-35(9-7-16)23(36)25(3,4)28-5)18(26)12-20(14)30-24-29-13-19(27)22(32-24)31-21-11-15(2)33-34-21;1-14-11-20(29-24-28-13-19(26)22(31-24)30-21-12-16(3)32-33-21)15(2)10-18(14)17-6-8-34(9-7-17)23(35)25(4,5)27;1-13-7-20(19(26)9-17(13)15-3-5-38(6-4-15)12-16-10-24(16,27)28)33-23-32-11-18(25(29,30)31)22(35-23)34-21-8-14(2)36-37-21/h12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33);10-13,16,28H,6-9H2,1-5H3,(H3,29,30,31,32,33,34);10-13,17H,6-9,27H2,1-5H3,(H3,28,29,30,31,32,33);7-9,11,15-16H,3-6,10,12H2,1-2H3,(H3,32,33,34,35,36,37).

What are the key properties of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2064.13 g/mol, XLogP of 21.94, 26 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;5-chloro-2-N-[2,5-dimethyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160685521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).