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

C25H26Br2ClN9O3 — CID 51036609

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

[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide (PubChem CID 51036609) has the molecular formula C25H26Br2ClN9O3 and a molecular weight of 695.80 g/mol. Its IUPAC name is [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
• PubChem CID: 51036609
• Molecular Formula: C25H26Br2ClN9O3
• Molecular Weight: 695.80 g/mol
• Exact Mass: 693.02
• IUPAC Name: [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
• SMILES: Cc1nc([N+](=O)[O-])c(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cn2)n1C.[Br-]
• InChI: InChI=1S/C25H25BrClN9O3.BrH/c1-15-31-25(35(38)39)21(34(15)2)13-36(3,4)9-5-6-23(37)33-22-11-17-20(12-28-22)29-14-30-24(17)32-16-7-8-18(26)19(27)10-16;/h5-8,10-12,14H,9,13H2,1-4H3,(H-,28,29,30,32,33,37);1H/b6-5+
• InChIKey: UACJCVVOPIJRDQ-IPZCTEOASA-N
• XLogP: 1.91
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide?

The IUPAC name of [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide (CID 51036609) is [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide.

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

The canonical SMILES for [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide is Cc1nc([N+](=O)[O-])c(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cn2)n1C.[Br-].

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

The InChIKey is UACJCVVOPIJRDQ-IPZCTEOASA-N. The full InChI is InChI=1S/C25H25BrClN9O3.BrH/c1-15-31-25(35(38)39)21(34(15)2)13-36(3,4)9-5-6-23(37)33-22-11-17-20(12-28-22)29-14-30-24(17)32-16-7-8-18(26)19(27)10-16;/h5-8,10-12,14H,9,13H2,1-4H3,(H-,28,29,30,32,33,37);1H/b6-5+;.

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

[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide has a molecular weight of 695.80 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide is sourced from PubChem (CID 51036609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).