acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane

C30H39FN8O2 — CID 171653014

About acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane

acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane (PubChem CID 171653014) has the molecular formula C30H39FN8O2 and a molecular weight of 562.69 g/mol. Its IUPAC name is acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane
• PubChem CID: 171653014
• Molecular Formula: C30H39FN8O2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.32
• IUPAC Name: acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane
• SMILES: C#C.C#C.CC.COc1cc2nc(N)n3nc(CCCCN(C)C(=O)c4ccc(C(C)(C)N)cn4)nc3c2cc1F
• InChI: InChI=1S/C24H29FN8O2.C2H6.2C2H2/c1-24(2,27)14-8-9-17(28-13-14)22(34)32(3)10-6-5-7-20-30-21-15-11-16(25)19(35-4)12-18(15)29-23(26)33(21)31-20;3*1-2/h8-9,11-13H,5-7,10,27H2,1-4H3,(H2,26,29);1-2H3;2*1-2H
• InChIKey: YYNMVALACSCAKV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.22
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-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane?

The IUPAC name of acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane (CID 171653014) is acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane.

What is the SMILES notation for acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane?

The canonical SMILES for acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane is C#C.C#C.CC.COc1cc2nc(N)n3nc(CCCCN(C)C(=O)c4ccc(C(C)(C)N)cn4)nc3c2cc1F.

What is the InChIKey of acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane?

The InChIKey is YYNMVALACSCAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O2.C2H6.2C2H2/c1-24(2,27)14-8-9-17(28-13-14)22(34)32(3)10-6-5-7-20-30-21-15-11-16(25)19(35-4)12-18(15)29-23(26)33(21)31-20;3*1-2/h8-9,11-13H,5-7,10,27H2,1-4H3,(H2,26,29);1-2H3;2*1-2H.

What are the key properties of acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane?

acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane has a molecular weight of 562.69 g/mol, XLogP of 4.22, 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-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane is sourced from PubChem (CID 171653014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).