tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone

C110H129Cl4F7N32O6 — CID 158789582

About tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone

tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone (PubChem CID 158789582) has the molecular formula C110H129Cl4F7N32O6 and a molecular weight of 2270.26 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
• PubChem CID: 158789582
• Molecular Formula: C110H129Cl4F7N32O6
• Molecular Weight: 2270.26 g/mol
• Exact Mass: 2266.94
• IUPAC Name: tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
• SMILES: Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)[C@@H]5CC(O)CN5C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C5CCN(C(=O)OC(C)(C)C)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5c(C)nn(C)c5C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5cnn(C)c5C(F)(F)F)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C30H39ClFN7O2.C27H31ClFN9O.C27H33ClFN7O2.C26H26ClF4N9O/c1-18-12-21(14-26-33-16-24(31)28(34-26)35-27-13-19(2)36-37-27)25(32)15-23(18)20-6-9-38(10-7-20)22-8-11-39(17-22)29(40)41-30(3,4)5;1-14-10-22(31-27-30-13-20(28)25(33-27)32-23-11-15(2)34-35-23)21(29)12-19(14)18-6-8-38(9-7-18)26(39)24-16(3)36-37(5)17(24)4;1-15-8-18(10-24-30-13-21(28)26(31-24)32-25-9-16(2)33-34-25)22(29)12-20(15)17-4-6-36(7-5-17)27(38)23-11-19(37)14-35(23)3;1-13-8-20(34-25-32-12-18(27)23(36-25)35-21-9-14(2)37-38-21)19(28)10-16(13)15-4-6-40(7-5-15)24(41)17-11-33-39(3)22(17)26(29,30)31/h12-13,15-16,20,22H,6-11,14,17H2,1-5H3,(H2,33,34,35,36,37);10-13,18H,6-9H2,1-5H3,(H3,30,31,32,33,34,35);8-9,12-13,17,19,23,37H,4-7,10-11,14H2,1-3H3,(H2,30,31,32,33,34);8-12,15H,4-7H2,1-3H3,(H3,32,34,35,36,37,38)/t;;19?,23-;/m..0./s1
• InChIKey: ISCJQJQQLVSJGG-HTDYSAGASA-N
• XLogP: 21.18
• TPSA: 442.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2270.26
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone?

The IUPAC name of tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone (CID 158789582) is tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone.

What is the SMILES notation for tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone?

The canonical SMILES for tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone is Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)[C@@H]5CC(O)CN5C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C5CCN(C(=O)OC(C)(C)C)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5c(C)nn(C)c5C)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5cnn(C)c5C(F)(F)F)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone?

The InChIKey is ISCJQJQQLVSJGG-HTDYSAGASA-N. The full InChI is InChI=1S/C30H39ClFN7O2.C27H31ClFN9O.C27H33ClFN7O2.C26H26ClF4N9O/c1-18-12-21(14-26-33-16-24(31)28(34-26)35-27-13-19(2)36-37-27)25(32)15-23(18)20-6-9-38(10-7-20)22-8-11-39(17-22)29(40)41-30(3,4)5;1-14-10-22(31-27-30-13-20(28)25(33-27)32-23-11-15(2)34-35-23)21(29)12-19(14)18-6-8-38(9-7-18)26(39)24-16(3)36-37(5)17(24)4;1-15-8-18(10-24-30-13-21(28)26(31-24)32-25-9-16(2)33-34-25)22(29)12-20(15)17-4-6-36(7-5-17)27(38)23-11-19(37)14-35(23)3;1-13-8-20(34-25-32-12-18(27)23(36-25)35-21-9-14(2)37-38-21)19(28)10-16(13)15-4-6-40(7-5-15)24(41)17-11-33-39(3)22(17)26(29,30)31/h12-13,15-16,20,22H,6-11,14,17H2,1-5H3,(H2,33,34,35,36,37);10-13,18H,6-9H2,1-5H3,(H3,30,31,32,33,34,35);8-9,12-13,17,19,23,37H,4-7,10-11,14H2,1-3H3,(H2,30,31,32,33,34);8-12,15H,4-7H2,1-3H3,(H3,32,34,35,36,37,38)/t;;19?,23-;/m..0./s1.

What are the key properties of tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone?

tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 2270.26 g/mol, XLogP of 21.18, 24 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]pyrrolidine-1-carboxylate;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 158789582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).