[(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide

C25H25Br2FN10O4 — CID 51038329

About [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide

[(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide (PubChem CID 51038329) has the molecular formula C25H25Br2FN10O4 and a molecular weight of 708.35 g/mol. Its IUPAC name is [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
• PubChem CID: 51038329
• Molecular Formula: C25H25Br2FN10O4
• Molecular Weight: 708.35 g/mol
• Exact Mass: 706.04
• IUPAC Name: [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
• SMILES: Cn1c(C(N)=O)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3)ncnc2cn1.[Br-]
• InChI: InChI=1S/C25H24BrFN10O4.BrH/c1-35-19(24(36(40)41)34-25(35)22(28)39)12-37(2,3)8-4-5-21(38)33-20-10-15-18(11-29-20)30-13-31-23(15)32-14-6-7-16(26)17(27)9-14;/h4-7,9-11,13H,8,12H2,1-3H3,(H3-,28,29,30,31,32,33,34,38,39);1H/b5-4+
• InChIKey: OGYSLUJNCGDAAE-FXRZFVDSSA-N
• XLogP: 0.19
• TPSA: 183.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.35
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide?

The IUPAC name of [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide (CID 51038329) is [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide.

What is the SMILES notation for [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide?

The canonical SMILES for [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide is Cn1c(C(N)=O)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3)ncnc2cn1.[Br-].

What is the InChIKey of [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide?

The InChIKey is OGYSLUJNCGDAAE-FXRZFVDSSA-N. The full InChI is InChI=1S/C25H24BrFN10O4.BrH/c1-35-19(24(36(40)41)34-25(35)22(28)39)12-37(2,3)8-4-5-21(38)33-20-10-15-18(11-29-20)30-13-31-23(15)32-14-6-7-16(26)17(27)9-14;/h4-7,9-11,13H,8,12H2,1-3H3,(H3-,28,29,30,31,32,33,34,38,39);1H/b5-4+;.

What are the key properties of [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide?

[(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide has a molecular weight of 708.35 g/mol, XLogP of 0.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide is sourced from PubChem (CID 51038329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).