[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium

C28H26N9O3+ — CID 75244045

About [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium

[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium (PubChem CID 75244045) has the molecular formula C28H26N9O3+ and a molecular weight of 536.58 g/mol. Its IUPAC name is [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium
• PubChem CID: 75244045
• Molecular Formula: C28H26N9O3+
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium
• SMILES: C#Cc1cccc(Nc2ncnc3cnc(NC(=O)C=CC[N+](C)(C)Cc4c([N+](=O)[O-])nc(C#C)n4C)cc23)c1
• InChI: InChI=1S/C28H25N9O3/c1-6-19-10-8-11-20(14-19)32-27-21-15-24(29-16-22(21)30-18-31-27)33-26(38)12-9-13-37(4,5)17-23-28(36(39)40)34-25(7-2)35(23)3/h1-2,8-12,14-16,18H,13,17H2,3-5H3,(H-,29,30,31,32,33,38)/p+1
• InChIKey: SXZRINOVYNBVJS-UHFFFAOYSA-O
• XLogP: 3.14
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

The IUPAC name of [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium (CID 75244045) is [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium.

What is the SMILES notation for [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

The canonical SMILES for [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium is C#Cc1cccc(Nc2ncnc3cnc(NC(=O)C=CC[N+](C)(C)Cc4c([N+](=O)[O-])nc(C#C)n4C)cc23)c1.

What is the InChIKey of [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

The InChIKey is SXZRINOVYNBVJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N9O3/c1-6-19-10-8-11-20(14-19)32-27-21-15-24(29-16-22(21)30-18-31-27)33-26(38)12-9-13-37(4,5)17-23-28(36(39)40)34-25(7-2)35(23)3/h1-2,8-12,14-16,18H,13,17H2,3-5H3,(H-,29,30,31,32,33,38)/p+1.

What are the key properties of [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium?

[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium has a molecular weight of 536.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium is sourced from PubChem (CID 75244045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).