6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione

C25H29ClF2N6O2 — CID 170736713

About 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione

6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione (PubChem CID 170736713) has the molecular formula C25H29ClF2N6O2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
• PubChem CID: 170736713
• Molecular Formula: C25H29ClF2N6O2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.20
• IUPAC Name: 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
• SMILES: CC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CC3CCC3)c(=O)c(=O)n4C)n2)CC(C)C1(F)F
• InChI: InChI=1S/C25H29ClF2N6O2/c1-14-11-33(12-15(2)25(14,27)28)24-29-10-18(26)21(31-24)30-17-7-8-19-20(9-17)34(13-16-5-4-6-16)23(36)22(35)32(19)3/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,29,30,31)
• InChIKey: AKLJMNATPBWLHD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione?

The IUPAC name of 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione (CID 170736713) is 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione.

What is the SMILES notation for 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione?

The canonical SMILES for 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione is CC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CC3CCC3)c(=O)c(=O)n4C)n2)CC(C)C1(F)F.

What is the InChIKey of 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione?

The InChIKey is AKLJMNATPBWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N6O2/c1-14-11-33(12-15(2)25(14,27)28)24-29-10-18(26)21(31-24)30-17-7-8-19-20(9-17)34(13-16-5-4-6-16)23(36)22(35)32(19)3/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,29,30,31).

What are the key properties of 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione?

6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione has a molecular weight of 519.00 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione is sourced from PubChem (CID 170736713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).