[(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide

C27H24Br2F3N9O3 — CID 51037879

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

[(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide (PubChem CID 51037879) has the molecular formula C27H24Br2F3N9O3 and a molecular weight of 739.35 g/mol. Its IUPAC name is [(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide.

Molecular Properties

• Compound Name: [(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide
• PubChem CID: 51037879
• Molecular Formula: C27H24Br2F3N9O3
• Molecular Weight: 739.35 g/mol
• Exact Mass: 737.03
• IUPAC Name: [(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide
• SMILES: C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])nc(C(F)(F)F)n4C)cc23)ccc1Br.[Br-]
• InChI: InChI=1S/C27H23BrF3N9O3.BrH/c1-5-16-11-17(8-9-19(16)28)35-24-18-12-22(32-13-20(18)33-15-34-24)36-23(41)7-6-10-40(3,4)14-21-25(39(42)43)37-26(38(21)2)27(29,30)31;/h1,6-9,11-13,15H,10,14H2,2-4H3,(H-,32,33,34,35,36,41);1H/b7-6+
• InChIKey: QQXKWTVLEMMRGG-UHDJGPCESA-N
• XLogP: 1.95
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.35
LogP ≤ 5	1.95
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-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide?

The IUPAC name of [(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide (CID 51037879) is [(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide.

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

The canonical SMILES for [(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide is C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])nc(C(F)(F)F)n4C)cc23)ccc1Br.[Br-].

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

The InChIKey is QQXKWTVLEMMRGG-UHDJGPCESA-N. The full InChI is InChI=1S/C27H23BrF3N9O3.BrH/c1-5-16-11-17(8-9-19(16)28)35-24-18-12-22(32-13-20(18)33-15-34-24)36-23(41)7-6-10-40(3,4)14-21-25(39(42)43)37-26(38(21)2)27(29,30)31;/h1,6-9,11-13,15H,10,14H2,2-4H3,(H-,32,33,34,35,36,41);1H/b7-6+;.

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

[(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide has a molecular weight of 739.35 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide is sourced from PubChem (CID 51037879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).