tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate

C65H91ClF6N16O6 — CID 158741469

About tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 158741469) has the molecular formula C65H91ClF6N16O6 and a molecular weight of 1341.99 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 158741469
• Molecular Formula: C65H91ClF6N16O6
• Molecular Weight: 1341.99 g/mol
• Exact Mass: 1340.69
• IUPAC Name: tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(NC3CCC(F)(F)CC3)nc(Cl)n2)CC1.COC(=O)N1CCC(c2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)n2)CC1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)n1
• InChI: InChI=1S/C24H34F2N6O2.C21H28F2N6O2.C20H29ClF2N4O2/c1-16-7-14-32(30-16)21-28-19(15-20(29-21)27-18-5-10-24(25,26)11-6-18)17-8-12-31(13-9-17)22(33)34-23(2,3)4;1-14-5-12-29(27-14)19-25-17(15-6-10-28(11-7-15)20(30)31-2)13-18(26-19)24-16-3-8-21(22,23)9-4-16;1-19(2,3)29-18(28)27-10-6-13(7-11-27)15-12-16(26-17(21)25-15)24-14-4-8-20(22,23)9-5-14/h7,14-15,17-18H,5-6,8-13H2,1-4H3,(H,27,28,29);5,12-13,15-16H,3-4,6-11H2,1-2H3,(H,24,25,26);12-14H,4-11H2,1-3H3,(H,24,25,26)
• InChIKey: IMISODJORJVDQF-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 237.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.99
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 158741469) is tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(NC3CCC(F)(F)CC3)nc(Cl)n2)CC1.COC(=O)N1CCC(c2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)n2)CC1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)n1.

What is the InChIKey of tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?

The InChIKey is IMISODJORJVDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N6O2.C21H28F2N6O2.C20H29ClF2N4O2/c1-16-7-14-32(30-16)21-28-19(15-20(29-21)27-18-5-10-24(25,26)11-6-18)17-8-12-31(13-9-17)22(33)34-23(2,3)4;1-14-5-12-29(27-14)19-25-17(15-6-10-28(11-7-15)20(30)31-2)13-18(26-19)24-16-3-8-21(22,23)9-4-16;1-19(2,3)29-18(28)27-10-6-13(7-11-27)15-12-16(26-17(21)25-15)24-14-4-8-20(22,23)9-5-14/h7,14-15,17-18H,5-6,8-13H2,1-4H3,(H,27,28,29);5,12-13,15-16H,3-4,6-11H2,1-2H3,(H,24,25,26);12-14H,4-11H2,1-3H3,(H,24,25,26).

What are the key properties of tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 1341.99 g/mol, XLogP of 14.22, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158741469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).