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

C26H26N9O3+ — CID 46937853

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

[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (PubChem CID 46937853) has the molecular formula C26H26N9O3+ and a molecular weight of 512.55 g/mol. Its IUPAC name is [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• PubChem CID: 46937853
• Molecular Formula: C26H26N9O3+
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.22
• IUPAC Name: [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• SMILES: C#Cc1cccc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)cc23)c1
• InChI: InChI=1S/C26H25N9O3/c1-5-18-8-6-9-19(12-18)31-25-20-13-23(27-14-21(20)28-16-29-25)32-24(36)10-7-11-35(3,4)15-22-26(34(37)38)30-17-33(22)2/h1,6-10,12-14,16-17H,11,15H2,2-4H3,(H-,27,28,29,31,32,36)/p+1/b10-7+
• InChIKey: RCUJNIXLCYMZNW-JXMROGBWSA-O
• XLogP: 3.16
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.16
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 [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The IUPAC name of [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (CID 46937853) is [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

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

The canonical SMILES for [(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is C#Cc1cccc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)cc23)c1.

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

The InChIKey is RCUJNIXLCYMZNW-JXMROGBWSA-O. The full InChI is InChI=1S/C26H25N9O3/c1-5-18-8-6-9-19(12-18)31-25-20-13-23(27-14-21(20)28-16-29-25)32-24(36)10-7-11-35(3,4)15-22-26(34(37)38)30-17-33(22)2/h1,6-10,12-14,16-17H,11,15H2,2-4H3,(H-,27,28,29,31,32,36)/p+1/b10-7+.

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

[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium has a molecular weight of 512.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 46937853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).