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

C28H37ClF2N8O3 — CID 170736693

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

3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide (PubChem CID 170736693) has the molecular formula C28H37ClF2N8O3 and a molecular weight of 607.11 g/mol. Its IUPAC name is 3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide.

Molecular Properties

• Compound Name: 3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide
• PubChem CID: 170736693
• Molecular Formula: C28H37ClF2N8O3
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.26
• IUPAC Name: 3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(=O)NCCCN(C)C)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F
• InChI: InChI=1S/C28H37ClF2N8O3/c1-17-15-38(16-18(2)28(17,30)31)27-33-14-20(29)24(35-27)34-19-7-8-21-22(13-19)39(26(42)25(41)37(21)5)12-9-23(40)32-10-6-11-36(3)4/h7-8,13-14,17-18H,6,9-12,15-16H2,1-5H3,(H,32,40)(H,33,34,35)/t17-,18+
• InChIKey: KYMBBRFNTWIRFJ-HDICACEKSA-N
• XLogP: 3.07
• TPSA: 117.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide (CID 170736693) is 3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide.

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

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

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

The InChIKey is KYMBBRFNTWIRFJ-HDICACEKSA-N. The full InChI is InChI=1S/C28H37ClF2N8O3/c1-17-15-38(16-18(2)28(17,30)31)27-33-14-20(29)24(35-27)34-19-7-8-21-22(13-19)39(26(42)25(41)37(21)5)12-9-23(40)32-10-6-11-36(3)4/h7-8,13-14,17-18H,6,9-12,15-16H2,1-5H3,(H,32,40)(H,33,34,35)/t17-,18+.

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

3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide has a molecular weight of 607.11 g/mol, XLogP of 3.07, 10 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-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 170736693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).