tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride

C106H127Cl2F3N24O16 — CID 167622521

About tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride

tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride (PubChem CID 167622521) has the molecular formula C106H127Cl2F3N24O16 and a molecular weight of 2121.23 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride
• PubChem CID: 167622521
• Molecular Formula: C106H127Cl2F3N24O16
• Molecular Weight: 2121.23 g/mol
• Exact Mass: 2118.92
• IUPAC Name: tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride
• SMILES: CCOC(C)=O.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5CC5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2ncc(C(F)(F)F)c(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cc1.Cl.O=C(Cl)C1CC1
• InChI: InChI=1S/C26H29F3N6O4.C26H32N6O4.C25H28N6O3.C21H24N6O2.C4H5ClO.C4H8O2.ClH/c1-25(2,3)39-24(37)34-11-9-19(10-12-34)35-15-18(13-31-35)32-22-20(26(27,28)29)14-30-21(33-22)16-5-7-17(8-6-16)23(36)38-4;1-17-14-27-24(30-22(17)18-6-8-19(9-7-18)23(33)35-5)29-20-15-28-32(16-20)21-10-12-31(13-11-21)25(34)36-26(2,3)4;1-16-13-26-25(29-22(16)17-3-7-19(8-4-17)24(33)34-2)28-20-14-27-31(15-20)21-9-11-30(12-10-21)23(32)18-5-6-18;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;5-4(6)3-1-2-3;1-3-6-4(2)5;/h5-8,13-15,19H,9-12H2,1-4H3,(H,30,32,33);6-9,14-16,21H,10-13H2,1-5H3,(H,27,29,30);3-4,7-8,13-15,18,21H,5-6,9-12H2,1-2H3,(H,26,28,29);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);3H,1-2H2;3H2,1-2H3;1H
• InChIKey: FOQUUNZNJULXRY-UHFFFAOYSA-N
• XLogP: 19.22
• TPSA: 462.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.23
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride?

The IUPAC name of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride (CID 167622521) is tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride.

What is the SMILES notation for tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride?

The canonical SMILES for tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride is CCOC(C)=O.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5CC5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2ncc(C(F)(F)F)c(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cc1.Cl.O=C(Cl)C1CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride?

The InChIKey is FOQUUNZNJULXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4.C26H32N6O4.C25H28N6O3.C21H24N6O2.C4H5ClO.C4H8O2.ClH/c1-25(2,3)39-24(37)34-11-9-19(10-12-34)35-15-18(13-31-35)32-22-20(26(27,28)29)14-30-21(33-22)16-5-7-17(8-6-16)23(36)38-4;1-17-14-27-24(30-22(17)18-6-8-19(9-7-18)23(33)35-5)29-20-15-28-32(16-20)21-10-12-31(13-11-21)25(34)36-26(2,3)4;1-16-13-26-25(29-22(16)17-3-7-19(8-4-17)24(33)34-2)28-20-14-27-31(15-20)21-9-11-30(12-10-21)23(32)18-5-6-18;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;5-4(6)3-1-2-3;1-3-6-4(2)5;/h5-8,13-15,19H,9-12H2,1-4H3,(H,30,32,33);6-9,14-16,21H,10-13H2,1-5H3,(H,27,29,30);3-4,7-8,13-15,18,21H,5-6,9-12H2,1-2H3,(H,26,28,29);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);3H,1-2H2;3H2,1-2H3;1H.

What are the key properties of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride?

tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride has a molecular weight of 2121.23 g/mol, XLogP of 19.22, 23 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride is sourced from PubChem (CID 167622521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).