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

C31H32Br2N10O4 — CID 51035587

About [(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide (PubChem CID 51035587) has the molecular formula C31H32Br2N10O4 and a molecular weight of 768.47 g/mol. Its IUPAC name is [(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
• PubChem CID: 51035587
• Molecular Formula: C31H32Br2N10O4
• Molecular Weight: 768.47 g/mol
• Exact Mass: 766.10
• IUPAC Name: [(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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(OCc5ccccn5)c(Br)c4)ncnc3cn2)n1C.[Br-]
• InChI: InChI=1S/C31H31BrN10O4.BrH/c1-20-37-31(41(44)45)26(40(20)2)17-42(3,4)13-7-9-29(43)39-28-15-23-25(16-34-28)35-19-36-30(23)38-21-10-11-27(24(32)14-21)46-18-22-8-5-6-12-33-22;/h5-12,14-16,19H,13,17-18H2,1-4H3,(H-,34,35,36,38,39,43);1H/b9-7+
• InChIKey: UOSUQWZWARSDQF-BXTVWIJMSA-N
• XLogP: 2.23
• TPSA: 162.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.47
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide (CID 51035587) is [(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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(OCc5ccccn5)c(Br)c4)ncnc3cn2)n1C.[Br-].

What is the InChIKey of [(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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 UOSUQWZWARSDQF-BXTVWIJMSA-N. The full InChI is InChI=1S/C31H31BrN10O4.BrH/c1-20-37-31(41(44)45)26(40(20)2)17-42(3,4)13-7-9-29(43)39-28-15-23-25(16-34-28)35-19-36-30(23)38-21-10-11-27(24(32)14-21)46-18-22-8-5-6-12-33-22;/h5-12,14-16,19H,13,17-18H2,1-4H3,(H-,34,35,36,38,39,43);1H/b9-7+;.

What are the key properties of [(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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 768.47 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]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 51035587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).