acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide

C28H32FN7O3 — CID 171652480

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

acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide (PubChem CID 171652480) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 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]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide
• PubChem CID: 171652480
• Molecular Formula: C28H32FN7O3
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.26
• IUPAC Name: acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide
• SMILES: C#C.C#C.COc1cc(F)cc2c1nc(N)n1nc(CCCCN(C)C(=O)c3ccc(C(C)(C)O)cn3)nc21
• InChI: InChI=1S/C24H28FN7O3.2C2H2/c1-24(2,34)14-8-9-17(27-13-14)22(33)31(3)10-6-5-7-19-28-21-16-11-15(25)12-18(35-4)20(16)29-23(26)32(21)30-19;2*1-2/h8-9,11-13,34H,5-7,10H2,1-4H3,(H2,26,29);2*1-2H
• InChIKey: HIFSCHPTJYYJHA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide?

The IUPAC name of acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide (CID 171652480) is acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide.

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]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide?

The canonical SMILES for acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide is C#C.C#C.COc1cc(F)cc2c1nc(N)n1nc(CCCCN(C)C(=O)c3ccc(C(C)(C)O)cn3)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]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide?

The InChIKey is HIFSCHPTJYYJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3.2C2H2/c1-24(2,34)14-8-9-17(27-13-14)22(33)31(3)10-6-5-7-19-28-21-16-11-15(25)12-18(35-4)20(16)29-23(26)32(21)30-19;2*1-2/h8-9,11-13,34H,5-7,10H2,1-4H3,(H2,26,29);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]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide?

acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 171652480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).