[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium

C26H27N10O3+ — CID 121400098

About [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium

[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium (PubChem CID 121400098) has the molecular formula C26H27N10O3+ and a molecular weight of 527.57 g/mol. Its IUPAC name is [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium
• PubChem CID: 121400098
• Molecular Formula: C26H27N10O3+
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium
• SMILES: [H]/N=C/C1NC(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4cccc(C#C)c4)ncnc3cn2)=C([N+](=O)[O-])N1
• InChI: InChI=1S/C26H26N10O3/c1-4-17-7-5-8-18(11-17)31-25-19-12-22(28-14-20(19)29-16-30-25)33-24(37)9-6-10-36(2,3)15-21-26(35(38)39)34-23(13-27)32-21/h1,5-9,11-14,16,23,27H,10,15H2,2-3H3,(H3-,28,29,30,31,32,33,34,37)/p+1/b9-6+,27-13+
• InChIKey: LUPMCENJJUUXCG-OOKYBRISSA-O
• XLogP: 1.94
• TPSA: 170.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium?

The IUPAC name of [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium (CID 121400098) is [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium.

What is the SMILES notation for [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium?

The canonical SMILES for [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium is [H]/N=C/C1NC(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4cccc(C#C)c4)ncnc3cn2)=C([N+](=O)[O-])N1.

What is the InChIKey of [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium?

The InChIKey is LUPMCENJJUUXCG-OOKYBRISSA-O. The full InChI is InChI=1S/C26H26N10O3/c1-4-17-7-5-8-18(11-17)31-25-19-12-22(28-14-20(19)29-16-30-25)33-24(37)9-6-10-36(2,3)15-21-26(35(38)39)34-23(13-27)32-21/h1,5-9,11-14,16,23,27H,10,15H2,2-3H3,(H3-,28,29,30,31,32,33,34,37)/p+1/b9-6+,27-13+.

What are the key properties of [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium?

[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium has a molecular weight of 527.57 g/mol, XLogP of 1.94, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium is sourced from PubChem (CID 121400098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).