2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C27H25BrFN5O4 — CID 170418326

About 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 170418326) has the molecular formula C27H25BrFN5O4 and a molecular weight of 582.43 g/mol. Its IUPAC name is 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 170418326
• Molecular Formula: C27H25BrFN5O4
• Molecular Weight: 582.43 g/mol
• Exact Mass: 581.11
• IUPAC Name: 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)CBr)c4)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C27H25BrFN5O4/c1-14-7-10-20(19(29)11-14)31-24-22-23(15(2)25(36)32(24)3)33(27(38)34(26(22)37)17-8-9-17)18-6-4-5-16(12-18)30-21(35)13-28/h4-7,10-12,17,31H,8-9,13H2,1-3H3,(H,30,35)
• InChIKey: QYUFBQQJGOEHGH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 107.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.43
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 170418326) is 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)CBr)c4)c3c(C)c(=O)n2C)c(F)c1.

What is the InChIKey of 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is QYUFBQQJGOEHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN5O4/c1-14-7-10-20(19(29)11-14)31-24-22-23(15(2)25(36)32(24)3)33(27(38)34(26(22)37)17-8-9-17)18-6-4-5-16(12-18)30-21(35)13-28/h4-7,10-12,17,31H,8-9,13H2,1-3H3,(H,30,35).

What are the key properties of 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 582.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 170418326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).