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

C28H27N10O3+ — CID 75244058

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

[3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium (PubChem CID 75244058) has the molecular formula C28H27N10O3+ and a molecular weight of 551.59 g/mol. Its IUPAC name is [3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: [3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium
• PubChem CID: 75244058
• Molecular Formula: C28H27N10O3+
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.23
• IUPAC Name: [3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium
• SMILES: C#Cc1cccc(Nc2ncnc3cnc(NC(=O)C=CC[N+](C)(C)Cc4c([N+](=O)[O-])ncn4CCC#N)cc23)c1
• InChI: InChI=1S/C28H26N10O3/c1-4-20-8-5-9-21(14-20)34-27-22-15-25(30-16-23(22)31-18-32-27)35-26(39)10-6-13-38(2,3)17-24-28(37(40)41)33-19-36(24)12-7-11-29/h1,5-6,8-10,14-16,18-19H,7,12-13,17H2,2-3H3,(H-,30,31,32,34,35,39)/p+1
• InChIKey: IUTKAACZHIEPFD-UHFFFAOYSA-O
• XLogP: 3.54
• TPSA: 164.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium (CID 75244058) is [3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium.

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

The canonical SMILES for [3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium is C#Cc1cccc(Nc2ncnc3cnc(NC(=O)C=CC[N+](C)(C)Cc4c([N+](=O)[O-])ncn4CCC#N)cc23)c1.

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

The InChIKey is IUTKAACZHIEPFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N10O3/c1-4-20-8-5-9-21(14-20)34-27-22-15-25(30-16-23(22)31-18-32-27)35-26(39)10-6-13-38(2,3)17-24-28(37(40)41)33-19-36(24)12-7-11-29/h1,5-6,8-10,14-16,18-19H,7,12-13,17H2,2-3H3,(H-,30,31,32,34,35,39)/p+1.

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

[3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium has a molecular weight of 551.59 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyanoethyl)-5-nitroimidazol-4-yl]methyl-[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium is sourced from PubChem (CID 75244058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).