3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide

C23H27ClF2N8O3 — CID 170736748

About 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide

3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide (PubChem CID 170736748) has the molecular formula C23H27ClF2N8O3 and a molecular weight of 536.97 g/mol. Its IUPAC name is 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide
• PubChem CID: 170736748
• Molecular Formula: C23H27ClF2N8O3
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.19
• IUPAC Name: 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCn1c(=O)c(=O)n(C)c2ccc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)nc21
• InChI: InChI=1S/C23H27ClF2N8O3/c1-12-10-33(11-13(2)23(12,25)26)22-28-9-14(24)18(31-22)29-16-6-5-15-19(30-16)34(8-7-17(35)27-3)21(37)20(36)32(15)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,27,35)(H,28,29,30,31)/t12-,13+
• InChIKey: WNQCSANYUUNKOA-BETUJISGSA-N
• XLogP: 2.15
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide?

The IUPAC name of 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide (CID 170736748) is 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide?

The canonical SMILES for 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide is CNC(=O)CCn1c(=O)c(=O)n(C)c2ccc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)nc21.

What is the InChIKey of 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide?

The InChIKey is WNQCSANYUUNKOA-BETUJISGSA-N. The full InChI is InChI=1S/C23H27ClF2N8O3/c1-12-10-33(11-13(2)23(12,25)26)22-28-9-14(24)18(31-22)29-16-6-5-15-19(30-16)34(8-7-17(35)27-3)21(37)20(36)32(15)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,27,35)(H,28,29,30,31)/t12-,13+.

What are the key properties of 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide?

3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide has a molecular weight of 536.97 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 170736748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).