[(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide

C31H30BrCl2N9O4 — CID 51037873

About [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide

[(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide (PubChem CID 51037873) has the molecular formula C31H30BrCl2N9O4 and a molecular weight of 743.45 g/mol. Its IUPAC name is [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide.

Molecular Properties

• Compound Name: [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
• PubChem CID: 51037873
• Molecular Formula: C31H30BrCl2N9O4
• Molecular Weight: 743.45 g/mol
• Exact Mass: 741.10
• IUPAC Name: [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
• SMILES: Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1.[Br-]
• InChI: InChI=1S/C31H29Cl2N9O4.BrH/c1-40-19-37-31(41(44)45)26(40)16-42(2,3)11-5-8-29(43)39-28-14-23-25(15-34-28)35-18-36-30(23)38-22-9-10-27(24(33)13-22)46-17-20-6-4-7-21(32)12-20;/h4-10,12-15,18-19H,11,16-17H2,1-3H3,(H-,34,35,36,38,39,43);1H/b8-5+
• InChIKey: NNKWTRUQMXXMPF-HAAWTFQLSA-N
• XLogP: 3.07
• TPSA: 149.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.45
LogP ≤ 5	3.07
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-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

The IUPAC name of [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide (CID 51037873) is [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide.

What is the SMILES notation for [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

The canonical SMILES for [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide is Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1.[Br-].

What is the InChIKey of [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

The InChIKey is NNKWTRUQMXXMPF-HAAWTFQLSA-N. The full InChI is InChI=1S/C31H29Cl2N9O4.BrH/c1-40-19-37-31(41(44)45)26(40)16-42(2,3)11-5-8-29(43)39-28-14-23-25(15-34-28)35-18-36-30(23)38-22-9-10-27(24(33)13-22)46-17-20-6-4-7-21(32)12-20;/h4-10,12-15,18-19H,11,16-17H2,1-3H3,(H-,34,35,36,38,39,43);1H/b8-5+;.

What are the key properties of [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

[(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide has a molecular weight of 743.45 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide is sourced from PubChem (CID 51037873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).