[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium

C24H25BrClN9O3 — CID 163597468

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

[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium (PubChem CID 163597468) has the molecular formula C24H25BrClN9O3 and a molecular weight of 602.88 g/mol. Its IUPAC name is [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium
• PubChem CID: 163597468
• Molecular Formula: C24H25BrClN9O3
• Molecular Weight: 602.88 g/mol
• Exact Mass: 601.10
• IUPAC Name: [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium
• SMILES: Cn1cnc(N([O-])O)c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1
• InChI: InChI=1S/C24H25BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14,37H,8,12H2,1-3H3,(H,27,32,36)(H,28,29,31)/b5-4+
• InChIKey: IOKYFOKMDVDTDP-SNAWJCMRSA-N
• XLogP: 4.38
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.88
LogP ≤ 5	4.38
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': '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-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium?

The IUPAC name of [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium (CID 163597468) is [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium.

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

The canonical SMILES for [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium is Cn1cnc(N([O-])O)c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.

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

The InChIKey is IOKYFOKMDVDTDP-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H25BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14,37H,8,12H2,1-3H3,(H,27,32,36)(H,28,29,31)/b5-4+.

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

[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium has a molecular weight of 602.88 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[[5-[hydroxy(oxido)amino]-3-methylimidazol-4-yl]methyl]-dimethylazanium is sourced from PubChem (CID 163597468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).