6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide

C40H57ClF4N16O2 — CID 159269487

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide (PubChem CID 159269487) has the molecular formula C40H57ClF4N16O2 and a molecular weight of 905.45 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide
• PubChem CID: 159269487
• Molecular Formula: C40H57ClF4N16O2
• Molecular Weight: 905.45 g/mol
• Exact Mass: 904.45
• IUPAC Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide
• SMILES: Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCNC(C(N)=O)C3)n2)n1.NC(=O)C1CNCCN1
• InChI: InChI=1S/C20H28F2N8O.C15H18ClF2N5.C5H11N3O/c1-12-9-13(2)30(28-12)19-26-16(25-14-3-5-20(21,22)6-4-14)10-17(27-19)29-8-7-24-15(11-29)18(23)31;1-9-7-10(2)23(22-9)14-20-12(16)8-13(21-14)19-11-3-5-15(17,18)6-4-11;6-5(9)4-3-7-1-2-8-4/h9-10,14-15,24H,3-8,11H2,1-2H3,(H2,23,31)(H,25,26,27);7-8,11H,3-6H2,1-2H3,(H,19,20,21);4,7-8H,1-3H2,(H2,6,9)
• InChIKey: KXNFSZJPAQZRSR-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 236.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.45
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide?

The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide (CID 159269487) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide is Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCNC(C(N)=O)C3)n2)n1.NC(=O)C1CNCCN1.

What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide?

The InChIKey is KXNFSZJPAQZRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N8O.C15H18ClF2N5.C5H11N3O/c1-12-9-13(2)30(28-12)19-26-16(25-14-3-5-20(21,22)6-4-14)10-17(27-19)29-8-7-24-15(11-29)18(23)31;1-9-7-10(2)23(22-9)14-20-12(16)8-13(21-14)19-11-3-5-15(17,18)6-4-11;6-5(9)4-3-7-1-2-8-4/h9-10,14-15,24H,3-8,11H2,1-2H3,(H2,23,31)(H,25,26,27);7-8,11H,3-6H2,1-2H3,(H,19,20,21);4,7-8H,1-3H2,(H2,6,9).

What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide?

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide has a molecular weight of 905.45 g/mol, XLogP of 3.49, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;piperazine-2-carboxamide is sourced from PubChem (CID 159269487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).