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

C25H22F2N8O2 — CID 71247678

About 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide (PubChem CID 71247678) has the molecular formula C25H22F2N8O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
• PubChem CID: 71247678
• Molecular Formula: C25H22F2N8O2
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.18
• IUPAC Name: 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
• SMILES: COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(Nc4ccnn4C)nc3c2)c2nccn2C)cc1F
• InChI: InChI=1S/C25H22F2N8O2/c1-34-9-8-28-23(34)22(14-4-5-20(37-3)18(27)10-14)33-24(36)15-11-17(26)16-13-29-25(31-19(16)12-15)32-21-6-7-30-35(21)2/h4-13,22H,1-3H3,(H,33,36)(H,29,31,32)/t22-/m0/s1
• InChIKey: KSKGTHMCOPFIGO-QFIPXVFZSA-N
• XLogP: 3.65
• 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	504.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?

The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide (CID 71247678) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide.

What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?

The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(Nc4ccnn4C)nc3c2)c2nccn2C)cc1F.

What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?

The InChIKey is KSKGTHMCOPFIGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22F2N8O2/c1-34-9-8-28-23(34)22(14-4-5-20(37-3)18(27)10-14)33-24(36)15-11-17(26)16-13-29-25(31-19(16)12-15)32-21-6-7-30-35(21)2/h4-13,22H,1-3H3,(H,33,36)(H,29,31,32)/t22-/m0/s1.

What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide has a molecular weight of 504.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).