7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H25BrF4N6O2 — CID 171429302

About 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 171429302) has the molecular formula C28H25BrF4N6O2 and a molecular weight of 633.44 g/mol. Its IUPAC name is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 171429302
• Molecular Formula: C28H25BrF4N6O2
• Molecular Weight: 633.44 g/mol
• Exact Mass: 632.12
• IUPAC Name: 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C=CC(C)Nc1nc2c(c(=O)n1-c1cc3ncn(C)c3cc1F)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C28H25BrF4N6O2/c1-5-14(2)35-27-36-22-12-38(25(40)16-6-7-19(29)18(9-16)28(31,32)33)15(3)8-17(22)26(41)39(27)23-11-21-24(10-20(23)30)37(4)13-34-21/h5-7,9-11,13-15H,1,8,12H2,2-4H3,(H,35,36)
• InChIKey: PAGGYLKCHOHJOL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.44
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 171429302) is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C=CC(C)Nc1nc2c(c(=O)n1-c1cc3ncn(C)c3cc1F)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.

What is the InChIKey of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is PAGGYLKCHOHJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrF4N6O2/c1-5-14(2)35-27-36-22-12-38(25(40)16-6-7-19(29)18(9-16)28(31,32)33)15(3)8-17(22)26(41)39(27)23-11-21-24(10-20(23)30)37(4)13-34-21/h5-7,9-11,13-15H,1,8,12H2,2-4H3,(H,35,36).

What are the key properties of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 633.44 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 171429302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).