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

C24H23BrClN8O3+ — CID 163980263

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

[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 163980263) has the molecular formula C24H23BrClN8O3+ and a molecular weight of 586.86 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]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 163980263
• Molecular Formula: C24H23BrClN8O3+
• Molecular Weight: 586.86 g/mol
• Exact Mass: 585.08
• IUPAC Name: [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• SMILES: C[N+](C)(C/C=C/C(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=CC1
• InChI: InChI=1S/C24H22BrClN8O3/c1-34(2,13-15-7-8-27-24(15)33(36)37)9-3-4-22(35)32-21-11-17-20(12-28-21)29-14-30-23(17)31-16-5-6-18(25)19(26)10-16/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H-,28,29,30,31,32,35)/p+1/b4-3+
• InChIKey: UBPZKOKSGKQCLD-ONEGZZNKSA-O
• XLogP: 4.72
• TPSA: 135.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.86
LogP ≤ 5	4.72
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]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The IUPAC name of [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (CID 163980263) is [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

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]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The canonical SMILES for [(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is C[N+](C)(C/C=C/C(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=CC1.

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

The InChIKey is UBPZKOKSGKQCLD-ONEGZZNKSA-O. The full InChI is InChI=1S/C24H22BrClN8O3/c1-34(2,13-15-7-8-27-24(15)33(36)37)9-3-4-22(35)32-21-11-17-20(12-28-21)29-14-30-23(17)31-16-5-6-18(25)19(26)10-16/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H-,28,29,30,31,32,35)/p+1/b4-3+.

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]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 586.86 g/mol, XLogP of 4.72, 9 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]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 163980263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).