1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate

C123H151Cl6F5N36O9 — CID 158549203

About 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate

1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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 158549203) has the molecular formula C123H151Cl6F5N36O9 and a molecular weight of 2585.51 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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: 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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: 158549203
• Molecular Formula: C123H151Cl6F5N36O9
• Molecular Weight: 2585.51 g/mol
• Exact Mass: 2581.05
• IUPAC Name: 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2Cl)CC1.CCOC(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.COc1cc(Nc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)c(C)cc1C1CCN(C[C@@H](O)C(F)(F)F)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)CCCN5CCCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)OC(C)C)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C29H39ClN8O.C24H29ClF3N7O2.C24H29ClFN7O2.C23H27Cl2N7O2.C23H27ClFN7O2/c1-19-16-25(32-29-31-18-24(30)28(34-29)33-26-17-21(3)35-36-26)20(2)15-23(19)22-8-13-38(14-9-22)27(39)7-6-12-37-10-4-5-11-37;1-13-8-16(15-4-6-35(7-5-15)12-20(36)24(26,27)28)19(37-3)10-18(13)30-23-29-11-17(25)22(32-23)31-21-9-14(2)33-34-21;1-13(2)35-24(34)33-7-5-16(6-8-33)17-11-19(26)20(9-14(17)3)28-23-27-12-18(25)22(30-23)29-21-10-15(4)31-32-21;1-4-34-23(33)32-7-5-15(6-8-32)16-9-13(2)19(11-17(16)24)27-22-26-12-18(25)21(29-22)28-20-10-14(3)30-31-20;1-4-34-23(33)32-7-5-15(6-8-32)16-11-18(25)19(9-13(16)2)27-22-26-12-17(24)21(29-22)28-20-10-14(3)30-31-20/h15-18,22H,4-14H2,1-3H3,(H3,31,32,33,34,35,36);8-11,15,20,36H,4-7,12H2,1-3H3,(H3,29,30,31,32,33,34);9-13,16H,5-8H2,1-4H3,(H3,27,28,29,30,31,32);2*9-12,15H,4-8H2,1-3H3,(H3,26,27,28,29,30,31)/t;20-;;;/m.1.../s1
• InChIKey: HPMSBNHBJLWLJV-NVQHNAJRSA-N
• XLogP: 28.12
• TPSA: 537.47 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2585.51
LogP ≤ 5	28.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate (CID 158549203) is 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2Cl)CC1.CCOC(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.COc1cc(Nc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)c(C)cc1C1CCN(C[C@@H](O)C(F)(F)F)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)CCCN5CCCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)OC(C)C)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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 HPMSBNHBJLWLJV-NVQHNAJRSA-N. The full InChI is InChI=1S/C29H39ClN8O.C24H29ClF3N7O2.C24H29ClFN7O2.C23H27Cl2N7O2.C23H27ClFN7O2/c1-19-16-25(32-29-31-18-24(30)28(34-29)33-26-17-21(3)35-36-26)20(2)15-23(19)22-8-13-38(14-9-22)27(39)7-6-12-37-10-4-5-11-37;1-13-8-16(15-4-6-35(7-5-15)12-20(36)24(26,27)28)19(37-3)10-18(13)30-23-29-11-17(25)22(32-23)31-21-9-14(2)33-34-21;1-13(2)35-24(34)33-7-5-16(6-8-33)17-11-19(26)20(9-14(17)3)28-23-27-12-18(25)22(30-23)29-21-10-15(4)31-32-21;1-4-34-23(33)32-7-5-15(6-8-32)16-9-13(2)19(11-17(16)24)27-22-26-12-18(25)21(29-22)28-20-10-14(3)30-31-20;1-4-34-23(33)32-7-5-15(6-8-32)16-11-18(25)19(9-13(16)2)27-22-26-12-17(24)21(29-22)28-20-10-14(3)30-31-20/h15-18,22H,4-14H2,1-3H3,(H3,31,32,33,34,35,36);8-11,15,20,36H,4-7,12H2,1-3H3,(H3,29,30,31,32,33,34);9-13,16H,5-8H2,1-4H3,(H3,27,28,29,30,31,32);2*9-12,15H,4-8H2,1-3H3,(H3,26,27,28,29,30,31)/t;20-;;;/m.1.../s1.

What are the key properties of 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?

1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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 2585.51 g/mol, XLogP of 28.12, 35 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one;(2R)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;ethyl 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate;propan-2-yl 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 158549203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).