acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole

C28H29FN8O2 — CID 144524450

About acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole

acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole (PubChem CID 144524450) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole.

Molecular Properties

• Compound Name: acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole
• PubChem CID: 144524450
• Molecular Formula: C28H29FN8O2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.24
• IUPAC Name: acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole
• SMILES: C#C.COc1ccc(CNC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)cc1F.Cn1cccn1
• InChI: InChI=1S/C22H21FN6O2.C4H6N2.C2H2/c1-13-8-20(29(2)28-13)27-22-25-12-16-6-5-15(10-18(16)26-22)21(30)24-11-14-4-7-19(31-3)17(23)9-14;1-6-4-2-3-5-6;1-2/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,26,27);2-4H,1H3;1-2H
• InChIKey: UFKHIOZPXJGDCI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 111.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole?

The IUPAC name of acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole (CID 144524450) is acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole.

What is the SMILES notation for acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole?

The canonical SMILES for acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole is C#C.COc1ccc(CNC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)cc1F.Cn1cccn1.

What is the InChIKey of acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole?

The InChIKey is UFKHIOZPXJGDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2.C4H6N2.C2H2/c1-13-8-20(29(2)28-13)27-22-25-12-16-6-5-15(10-18(16)26-22)21(30)24-11-14-4-7-19(31-3)17(23)9-14;1-6-4-2-3-5-6;1-2/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,26,27);2-4H,1H3;1-2H.

What are the key properties of acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole?

acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole has a molecular weight of 528.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole is sourced from PubChem (CID 144524450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).