3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide

C27H33ClF2N8O3 — CID 170736745

About 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide

3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide (PubChem CID 170736745) has the molecular formula C27H33ClF2N8O3 and a molecular weight of 591.06 g/mol. Its IUPAC name is 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide.

Molecular Properties

• Compound Name: 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide
• PubChem CID: 170736745
• Molecular Formula: C27H33ClF2N8O3
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.23
• IUPAC Name: 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(=O)NC3CN(C)C3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F
• InChI: InChI=1S/C27H33ClF2N8O3/c1-15-11-37(12-16(2)27(15,29)30)26-31-10-19(28)23(34-26)33-17-5-6-20-21(9-17)38(25(41)24(40)36(20)4)8-7-22(39)32-18-13-35(3)14-18/h5-6,9-10,15-16,18H,7-8,11-14H2,1-4H3,(H,32,39)(H,31,33,34)/t15-,16+
• InChIKey: UBTDJWKVLKWWRA-IYBDPMFKSA-N
• XLogP: 2.43
• TPSA: 117.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	2.43
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-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

The IUPAC name of 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide (CID 170736745) is 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide.

What is the SMILES notation for 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

The canonical SMILES for 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(=O)NC3CN(C)C3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F.

What is the InChIKey of 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

The InChIKey is UBTDJWKVLKWWRA-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H33ClF2N8O3/c1-15-11-37(12-16(2)27(15,29)30)26-31-10-19(28)23(34-26)33-17-5-6-20-21(9-17)38(25(41)24(40)36(20)4)8-7-22(39)32-18-13-35(3)14-18/h5-6,9-10,15-16,18H,7-8,11-14H2,1-4H3,(H,32,39)(H,31,33,34)/t15-,16+.

What are the key properties of 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide has a molecular weight of 591.06 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide is sourced from PubChem (CID 170736745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).