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

C25H23BrFN10O3+ — CID 51038328

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

[(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium (PubChem CID 51038328) has the molecular formula C25H23BrFN10O3+ and a molecular weight of 610.43 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-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium
• PubChem CID: 51038328
• Molecular Formula: C25H23BrFN10O3+
• Molecular Weight: 610.43 g/mol
• Exact Mass: 609.11
• IUPAC Name: [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium
• SMILES: Cn1c(C#N)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3)ncnc2cn1
• InChI: InChI=1S/C25H22BrFN10O3/c1-35-20(25(36(39)40)34-22(35)11-28)13-37(2,3)8-4-5-23(38)33-21-10-16-19(12-29-21)30-14-31-24(16)32-15-6-7-17(26)18(27)9-15/h4-7,9-10,12,14H,8,13H2,1-3H3,(H-,29,30,31,32,33,38)/p+1/b5-4+
• InChIKey: JHJCSWMYAWDAMI-SNAWJCMRSA-O
• XLogP: 3.95
• TPSA: 164.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.43
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
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-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

The IUPAC name of [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium (CID 51038328) is [(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium.

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-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

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

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-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

The InChIKey is JHJCSWMYAWDAMI-SNAWJCMRSA-O. The full InChI is InChI=1S/C25H22BrFN10O3/c1-35-20(25(36(39)40)34-22(35)11-28)13-37(2,3)8-4-5-23(38)33-21-10-16-19(12-29-21)30-14-31-24(16)32-15-6-7-17(26)18(27)9-15/h4-7,9-10,12,14H,8,13H2,1-3H3,(H-,29,30,31,32,33,38)/p+1/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-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

[(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium has a molecular weight of 610.43 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 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-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium is sourced from PubChem (CID 51038328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).