N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide

C25H24FN7O2 — CID 163290962

About N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide

N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide (PubChem CID 163290962) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide
• PubChem CID: 163290962
• Molecular Formula: C25H24FN7O2
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.20
• IUPAC Name: N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
• InChI: InChI=1S/C25H24FN7O2/c1-13-18(11-30-24-23(13)28-7-8-35-24)17-9-20-19(22(27)21(17)26)12-31-25(33-20)32-16-5-3-15(4-6-16)10-29-14(2)34/h3-6,9,11-12,28H,7-8,10,27H2,1-2H3,(H,29,34)(H,31,32,33)
• InChIKey: PMLAUHJHRSMPET-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 127.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide?

The IUPAC name of N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide (CID 163290962) is N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide?

The canonical SMILES for N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide is CC(=O)NCc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1.

What is the InChIKey of N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide?

The InChIKey is PMLAUHJHRSMPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-13-18(11-30-24-23(13)28-7-8-35-24)17-9-20-19(22(27)21(17)26)12-31-25(33-20)32-16-5-3-15(4-6-16)10-29-14(2)34/h3-6,9,11-12,28H,7-8,10,27H2,1-2H3,(H,29,34)(H,31,32,33).

What are the key properties of N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide?

N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide has a molecular weight of 473.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 163290962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).