2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone

C85H107Cl3FN25O4 — CID 157426822

About 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone

2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 157426822) has the molecular formula C85H107Cl3FN25O4 and a molecular weight of 1668.32 g/mol. Its IUPAC name is 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone
• PubChem CID: 157426822
• Molecular Formula: C85H107Cl3FN25O4
• Molecular Weight: 1668.32 g/mol
• Exact Mass: 1665.80
• IUPAC Name: 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone
• SMILES: Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)CN5C(C)CCCC5C)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5nc(C(C)C)no5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5noc(C(C)(C)C)n5)CC4)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C31H42ClN7O.C28H36ClN9O.C26H29ClFN9O2/c1-19-14-26(24-9-11-38(12-10-24)30(40)18-39-22(4)7-6-8-23(39)5)20(2)13-25(19)16-28-33-17-27(32)31(34-28)35-29-15-21(3)36-37-29;1-16-12-22(31-27-30-14-21(29)25(34-27)32-23-13-18(3)35-36-23)17(2)11-20(16)19-7-9-38(10-8-19)15-24-33-26(39-37-24)28(4,5)6;1-13(2)22-32-24(39-36-22)25(38)37-7-5-16(6-8-37)17-11-19(28)20(9-14(17)3)30-26-29-12-18(27)23(33-26)31-21-10-15(4)34-35-21/h13-15,17,22-24H,6-12,16,18H2,1-5H3,(H2,33,34,35,36,37);11-14,19H,7-10,15H2,1-6H3,(H3,30,31,32,34,35,36);9-13,16H,5-8H2,1-4H3,(H3,29,30,31,33,34,35)
• InChIKey: BQBBMYYTVPVMGU-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 348.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1668.32
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone?

The IUPAC name of 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone (CID 157426822) is 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone.

What is the SMILES notation for 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone?

The canonical SMILES for 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone is Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)CN5C(C)CCCC5C)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5nc(C(C)C)no5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5noc(C(C)(C)C)n5)CC4)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone?

The InChIKey is BQBBMYYTVPVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN7O.C28H36ClN9O.C26H29ClFN9O2/c1-19-14-26(24-9-11-38(12-10-24)30(40)18-39-22(4)7-6-8-23(39)5)20(2)13-25(19)16-28-33-17-27(32)31(34-28)35-29-15-21(3)36-37-29;1-16-12-22(31-27-30-14-21(29)25(34-27)32-23-13-18(3)35-36-23)17(2)11-20(16)19-7-9-38(10-8-19)15-24-33-26(39-37-24)28(4,5)6;1-13(2)22-32-24(39-36-22)25(38)37-7-5-16(6-8-37)17-11-19(28)20(9-14(17)3)30-26-29-12-18(27)23(33-26)31-21-10-15(4)34-35-21/h13-15,17,22-24H,6-12,16,18H2,1-5H3,(H2,33,34,35,36,37);11-14,19H,7-10,15H2,1-6H3,(H3,30,31,32,34,35,36);9-13,16H,5-8H2,1-4H3,(H3,29,30,31,33,34,35).

What are the key properties of 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone?

2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 1668.32 g/mol, XLogP of 18.03, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-5-chloro-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]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 157426822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).