2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

C26H25FN8O2 — CID 71247446

About 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (PubChem CID 71247446) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
• PubChem CID: 71247446
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
• SMILES: COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cn(C)nc4C)nc3c2)c2cnn(C)c2)cc1F
• InChI: InChI=1S/C26H25FN8O2/c1-15-22(14-35(3)33-15)31-26-28-11-18-6-5-17(10-21(18)30-26)25(36)32-24(19-12-29-34(2)13-19)16-7-8-23(37-4)20(27)9-16/h5-14,24H,1-4H3,(H,32,36)(H,28,30,31)/t24-/m0/s1
• InChIKey: BHGMFFQVMRASEV-DEOSSOPVSA-N
• XLogP: 3.82
• TPSA: 111.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (CID 71247446) is 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.

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

The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cn(C)nc4C)nc3c2)c2cnn(C)c2)cc1F.

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

The InChIKey is BHGMFFQVMRASEV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-15-22(14-35(3)33-15)31-26-28-11-18-6-5-17(10-21(18)30-26)25(36)32-24(19-12-29-34(2)13-19)16-7-8-23(37-4)20(27)9-16/h5-14,24H,1-4H3,(H,32,36)(H,28,30,31)/t24-/m0/s1.

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

2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 71247446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).