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

C26H26BrClN7O3+ — CID 161044631

About [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium

[(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 161044631) has the molecular formula C26H26BrClN7O3+ and a molecular weight of 599.90 g/mol. Its IUPAC name is [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 161044631
• Molecular Formula: C26H26BrClN7O3+
• Molecular Weight: 599.90 g/mol
• Exact Mass: 598.10
• IUPAC Name: [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium
• SMILES: CC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Cc2cc3c(Nc4ccc(Cl)c(Br)c4)ncnc3cn2)C1
• InChI: InChI=1S/C26H26BrClN7O3/c1-16-9-17(26(32-16)34(37)38)14-35(2,3)8-4-5-20(36)10-19-11-21-24(13-29-19)30-15-31-25(21)33-18-6-7-23(28)22(27)12-18/h4-7,11-13,15H,8-10,14H2,1-3H3,(H,30,31,33)/q+1/b5-4+
• InChIKey: NRZOXPIWSRRFGT-SNAWJCMRSA-N
• XLogP: 5.28
• TPSA: 123.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The IUPAC name of [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium (CID 161044631) is [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium.

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

The canonical SMILES for [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium is CC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Cc2cc3c(Nc4ccc(Cl)c(Br)c4)ncnc3cn2)C1.

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

The InChIKey is NRZOXPIWSRRFGT-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H26BrClN7O3/c1-16-9-17(26(32-16)34(37)38)14-35(2,3)8-4-5-20(36)10-19-11-21-24(13-29-19)30-15-31-25(21)33-18-6-7-23(28)22(27)12-18/h4-7,11-13,15H,8-10,14H2,1-3H3,(H,30,31,33)/q+1/b5-4+.

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

[(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 599.90 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 161044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).