acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane

C31H40FN7O2 — CID 171653139

About acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane

acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane (PubChem CID 171653139) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane.

Molecular Properties

• Compound Name: acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane
• PubChem CID: 171653139
• Molecular Formula: C31H40FN7O2
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.32
• IUPAC Name: acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane
• SMILES: C#C.C#C.CC.COc1cc(F)cc2c1nc(N)n1nc(CCCCN(C)C(=O)c3ccc(C(C)(C)N)cc3)nc21
• InChI: InChI=1S/C25H30FN7O2.C2H6.2C2H2/c1-25(2,28)16-10-8-15(9-11-16)23(34)32(3)12-6-5-7-20-29-22-18-13-17(26)14-19(35-4)21(18)30-24(27)33(22)31-20;3*1-2/h8-11,13-14H,5-7,12,28H2,1-4H3,(H2,27,30);1-2H3;2*1-2H
• InChIKey: GBRDOOHZKWWNPH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane?

The IUPAC name of acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane (CID 171653139) is acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane.

What is the SMILES notation for acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane?

The canonical SMILES for acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane is C#C.C#C.CC.COc1cc(F)cc2c1nc(N)n1nc(CCCCN(C)C(=O)c3ccc(C(C)(C)N)cc3)nc21.

What is the InChIKey of acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane?

The InChIKey is GBRDOOHZKWWNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2.C2H6.2C2H2/c1-25(2,28)16-10-8-15(9-11-16)23(34)32(3)12-6-5-7-20-29-22-18-13-17(26)14-19(35-4)21(18)30-24(27)33(22)31-20;3*1-2/h8-11,13-14H,5-7,12,28H2,1-4H3,(H2,27,30);1-2H3;2*1-2H.

What are the key properties of acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane?

acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane has a molecular weight of 561.71 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane is sourced from PubChem (CID 171653139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).