[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium

C25H24F4N9O4+ — CID 136966200

About [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium

[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium (PubChem CID 136966200) has the molecular formula C25H24F4N9O4+ and a molecular weight of 590.52 g/mol. Its IUPAC name is [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium
• PubChem CID: 136966200
• Molecular Formula: C25H24F4N9O4+
• Molecular Weight: 590.52 g/mol
• Exact Mass: 590.19
• IUPAC Name: [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium
• SMILES: COc1nc(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cn2)c([N+](=O)[O-])[nH]1
• InChI: InChI=1S/C25H23F4N9O4/c1-38(2,12-19-23(37(40)41)36-24(34-19)42-3)8-4-5-21(39)35-20-10-15-18(11-30-20)31-13-32-22(15)33-14-6-7-17(26)16(9-14)25(27,28)29/h4-7,9-11,13H,8,12H2,1-3H3,(H2-,30,31,32,33,34,35,36,39)/p+1/b5-4+
• InChIKey: HKGHDFHFFFHOIK-SNAWJCMRSA-O
• XLogP: 4.34
• TPSA: 160.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.52
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
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-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium?

The IUPAC name of [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium (CID 136966200) is [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium.

What is the SMILES notation for [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium?

The canonical SMILES for [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium is COc1nc(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cn2)c([N+](=O)[O-])[nH]1.

What is the InChIKey of [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium?

The InChIKey is HKGHDFHFFFHOIK-SNAWJCMRSA-O. The full InChI is InChI=1S/C25H23F4N9O4/c1-38(2,12-19-23(37(40)41)36-24(34-19)42-3)8-4-5-21(39)35-20-10-15-18(11-30-20)31-13-32-22(15)33-14-6-7-17(26)16(9-14)25(27,28)29/h4-7,9-11,13H,8,12H2,1-3H3,(H2-,30,31,32,33,34,35,36,39)/p+1/b5-4+.

What are the key properties of [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium?

[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium has a molecular weight of 590.52 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methoxy-5-nitro-1H-imidazol-4-yl)methyl]-dimethylazanium is sourced from PubChem (CID 136966200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).