[3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium

C27H27F4N10O4+ — CID 46937797

About [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium

[3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium (PubChem CID 46937797) has the molecular formula C27H27F4N10O4+ and a molecular weight of 631.57 g/mol. Its IUPAC name is [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium
• PubChem CID: 46937797
• Molecular Formula: C27H27F4N10O4+
• Molecular Weight: 631.57 g/mol
• Exact Mass: 631.21
• IUPAC Name: [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium
• SMILES: C[N+](C)(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cn1)Cc1c([N+](=O)[O-])ncn1CCC(N)=O
• InChI: InChI=1S/C27H26F4N10O4/c1-41(2,13-21-26(40(44)45)36-15-39(21)8-7-22(32)42)9-3-4-24(43)38-23-11-17-20(12-33-23)34-14-35-25(17)37-16-5-6-19(28)18(10-16)27(29,30)31/h3-6,10-12,14-15H,7-9,13H2,1-2H3,(H3-,32,33,34,35,37,38,42,43)/p+1/b4-3+
• InChIKey: CCWBVDDIFXDPJA-ONEGZZNKSA-O
• XLogP: 3.68
• TPSA: 183.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	3.68
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': '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 [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium?

The IUPAC name of [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium (CID 46937797) is [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium.

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

The canonical SMILES for [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium is C[N+](C)(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cn1)Cc1c([N+](=O)[O-])ncn1CCC(N)=O.

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

The InChIKey is CCWBVDDIFXDPJA-ONEGZZNKSA-O. The full InChI is InChI=1S/C27H26F4N10O4/c1-41(2,13-21-26(40(44)45)36-15-39(21)8-7-22(32)42)9-3-4-24(43)38-23-11-17-20(12-33-23)34-14-35-25(17)37-16-5-6-19(28)18(10-16)27(29,30)31/h3-6,10-12,14-15H,7-9,13H2,1-2H3,(H3-,32,33,34,35,37,38,42,43)/p+1/b4-3+.

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

[3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium has a molecular weight of 631.57 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-amino-3-oxopropyl)-5-nitroimidazol-4-yl]methyl-[(E)-4-[[4-[4-fluoro-3-(trifluoromethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium is sourced from PubChem (CID 46937797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).