[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium

C35H33FN11O3+ — CID 51035582

About [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium

[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium (PubChem CID 51035582) has the molecular formula C35H33FN11O3+ and a molecular weight of 674.72 g/mol. Its IUPAC name is [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium
• PubChem CID: 51035582
• Molecular Formula: C35H33FN11O3+
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.27
• IUPAC Name: [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium
• SMILES: CC#Cc1nc([N+](=O)[O-])c(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)ncnc3cn2)n1C
• InChI: InChI=1S/C35H32FN11O3/c1-5-8-32-43-35(46(49)50)30(44(32)2)21-47(3,4)14-7-11-33(48)42-31-17-27-28(19-37-31)38-22-39-34(27)41-26-12-13-29-24(16-26)18-40-45(29)20-23-9-6-10-25(36)15-23/h6-7,9-13,15-19,22H,14,20-21H2,1-4H3,(H-,37,38,39,41,42,48)/p+1/b11-7+
• InChIKey: UTHQZCAOIKKTRZ-YRNVUSSQSA-O
• XLogP: 5.09
• TPSA: 158.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium?

The IUPAC name of [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium (CID 51035582) is [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium.

What is the SMILES notation for [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium?

The canonical SMILES for [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium is CC#Cc1nc([N+](=O)[O-])c(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)ncnc3cn2)n1C.

What is the InChIKey of [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium?

The InChIKey is UTHQZCAOIKKTRZ-YRNVUSSQSA-O. The full InChI is InChI=1S/C35H32FN11O3/c1-5-8-32-43-35(46(49)50)30(44(32)2)21-47(3,4)14-7-11-33(48)42-31-17-27-28(19-37-31)38-22-39-34(27)41-26-12-13-29-24(16-26)18-40-45(29)20-23-9-6-10-25(36)15-23/h6-7,9-13,15-19,22H,14,20-21H2,1-4H3,(H-,37,38,39,41,42,48)/p+1/b11-7+.

What are the key properties of [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium?

[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium has a molecular weight of 674.72 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 51035582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).