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

C26H25F3N6O3 — CID 71247429

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide (PubChem CID 71247429) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
• PubChem CID: 71247429
• Molecular Formula: C26H25F3N6O3
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.19
• IUPAC Name: 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
• SMILES: COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4F)nc3c2)c2cnn(C)c2)cc1F
• InChI: InChI=1S/C26H25F3N6O3/c1-35-12-16(10-31-35)24(14-3-4-23(37-2)19(28)7-14)34-25(36)15-8-18(27)17-11-30-26(33-22(17)9-15)32-21-5-6-38-13-20(21)29/h3-4,7-12,20-21,24H,5-6,13H2,1-2H3,(H,34,36)(H,30,32,33)/t20?,21?,24-/m0/s1
• InChIKey: YHZOHYDIEKONRJ-VUNKPPBISA-N
• XLogP: 3.71
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide (CID 71247429) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide.

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

The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4F)nc3c2)c2cnn(C)c2)cc1F.

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

The InChIKey is YHZOHYDIEKONRJ-VUNKPPBISA-N. The full InChI is InChI=1S/C26H25F3N6O3/c1-35-12-16(10-31-35)24(14-3-4-23(37-2)19(28)7-14)34-25(36)15-8-18(27)17-11-30-26(33-22(17)9-15)32-21-5-6-38-13-20(21)29/h3-4,7-12,20-21,24H,5-6,13H2,1-2H3,(H,34,36)(H,30,32,33)/t20?,21?,24-/m0/s1.

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).