[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium

C26H27BrClN8O3+ — CID 163980267

About [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium

[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium (PubChem CID 163980267) has the molecular formula C26H27BrClN8O3+ and a molecular weight of 614.91 g/mol. Its IUPAC name is [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium
• PubChem CID: 163980267
• Molecular Formula: C26H27BrClN8O3+
• Molecular Weight: 614.91 g/mol
• Exact Mass: 613.11
• IUPAC Name: [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium
• SMILES: CCC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cn2)C1
• InChI: InChI=1S/C26H26BrClN8O3/c1-4-17-10-16(26(33-17)35(38)39)14-36(2,3)9-5-6-24(37)34-23-12-19-22(13-29-23)30-15-31-25(19)32-18-7-8-20(27)21(28)11-18/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H-,29,30,31,32,34,37)/p+1/b6-5+
• InChIKey: OGYGBBSOXYRAJY-AATRIKPKSA-O
• XLogP: 5.50
• TPSA: 135.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium?

The IUPAC name of [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium (CID 163980267) is [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium.

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

The canonical SMILES for [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium is CCC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cn2)C1.

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

The InChIKey is OGYGBBSOXYRAJY-AATRIKPKSA-O. The full InChI is InChI=1S/C26H26BrClN8O3/c1-4-17-10-16(26(33-17)35(38)39)14-36(2,3)9-5-6-24(37)34-23-12-19-22(13-29-23)30-15-31-25(19)32-18-7-8-20(27)21(28)11-18/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H-,29,30,31,32,34,37)/p+1/b6-5+.

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

[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium has a molecular weight of 614.91 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium is sourced from PubChem (CID 163980267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).