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

C22H21FN6O2 — CID 123920172

IUPAC2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)cc1F
InChIInChI=1S/C22H21FN6O2/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/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyLJQCQAADLZCZSN-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.49
Rot. Bonds6

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

2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide (PubChem CID 123920172) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide
PubChem CID123920172
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)cc1F
InChIInChI=1S/C22H21FN6O2/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/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyLJQCQAADLZCZSN-UHFFFAOYSA-N
XLogP3.49
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide with MolForge

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Related Compounds

acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole
CID 144524450
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 78865045
4-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779968
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71247446
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 78046397
3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
CID 73336036
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122
3-fluoro-4-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 38293920
3-fluoro-4-methoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 86992268
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 110793434
N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 107233727

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide (CID 123920172) is 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide is COc1ccc(CNC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)cc1F.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide?
The InChIKey is LJQCQAADLZCZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/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/h4-10,12H,11H2,1-3H3,(H,24,30)(H,25,26,27).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide?
2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 123920172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).