[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium

C33H29Cl2F3N7O4+ — CID 158501331

About [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium

[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium (PubChem CID 158501331) has the molecular formula C33H29Cl2F3N7O4+ and a molecular weight of 715.54 g/mol. Its IUPAC name is [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium.

Molecular Properties

• Compound Name: [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium
• PubChem CID: 158501331
• Molecular Formula: C33H29Cl2F3N7O4+
• Molecular Weight: 715.54 g/mol
• Exact Mass: 714.16
• IUPAC Name: [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium
• SMILES: C[N+](C)(C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=C(C(F)(F)F)C1
• InChI: InChI=1S/C33H29Cl2F3N7O4/c1-45(2,17-21-12-30(33(36,37)38)43-32(21)44(47)48)10-4-7-25(46)13-24-14-26-28(16-39-24)40-19-41-31(26)42-23-8-9-29(27(35)15-23)49-18-20-5-3-6-22(34)11-20/h3-9,11,14-16,19H,10,12-13,17-18H2,1-2H3,(H,40,41,42)/q+1/b7-4+
• InChIKey: MTVIJYJYXQTSCJ-QPJJXVBHSA-N
• XLogP: 7.29
• TPSA: 132.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.54
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
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)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

The IUPAC name of [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium (CID 158501331) is [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium.

What is the SMILES notation for [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

The canonical SMILES for [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium is C[N+](C)(C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=C(C(F)(F)F)C1.

What is the InChIKey of [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

The InChIKey is MTVIJYJYXQTSCJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C33H29Cl2F3N7O4/c1-45(2,17-21-12-30(33(36,37)38)43-32(21)44(47)48)10-4-7-25(46)13-24-14-26-28(16-39-24)40-19-41-31(26)42-23-8-9-29(27(35)15-23)49-18-20-5-3-6-22(34)11-20/h3-9,11,14-16,19H,10,12-13,17-18H2,1-2H3,(H,40,41,42)/q+1/b7-4+.

What are the key properties of [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium has a molecular weight of 715.54 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium is sourced from PubChem (CID 158501331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).