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

C32H30Cl2N7O4+ — CID 158501329

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-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-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 158501329) has the molecular formula C32H30Cl2N7O4+ and a molecular weight of 647.54 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-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-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 158501329
• Molecular Formula: C32H30Cl2N7O4+
• Molecular Weight: 647.54 g/mol
• Exact Mass: 646.17
• 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-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=CC1
• InChI: InChI=1S/C32H30Cl2N7O4/c1-41(2,18-22-10-11-35-32(22)40(43)44)12-4-7-26(42)14-25-15-27-29(17-36-25)37-20-38-31(27)39-24-8-9-30(28(34)16-24)45-19-21-5-3-6-23(33)13-21/h3-9,11,13,15-17,20H,10,12,14,18-19H2,1-2H3,(H,37,38,39)/q+1/b7-4+
• InChIKey: CTJJTKNYYFLHJM-QPJJXVBHSA-N
• XLogP: 6.36
• TPSA: 132.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.54
LogP ≤ 5	6.36
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-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-3H-pyrrol-4-yl)methyl]azanium (CID 158501329) 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-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-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-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=CC1.

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-3H-pyrrol-4-yl)methyl]azanium?

The InChIKey is CTJJTKNYYFLHJM-QPJJXVBHSA-N. The full InChI is InChI=1S/C32H30Cl2N7O4/c1-41(2,18-22-10-11-35-32(22)40(43)44)12-4-7-26(42)14-25-15-27-29(17-36-25)37-20-38-31(27)39-24-8-9-30(28(34)16-24)45-19-21-5-3-6-23(33)13-21/h3-9,11,13,15-17,20H,10,12,14,18-19H2,1-2H3,(H,37,38,39)/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-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-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 647.54 g/mol, XLogP of 6.36, 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-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 158501329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).