2-[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]-2,2-difluoro-N-methylacetamide

C25H22F3N7O2 — CID 163290900

About 2-[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]-2,2-difluoro-N-methylacetamide

2-[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]-2,2-difluoro-N-methylacetamide (PubChem CID 163290900) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-[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]-2,2-difluoro-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[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]-2,2-difluoro-N-methylacetamide
• PubChem CID: 163290900
• Molecular Formula: C25H22F3N7O2
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.18
• IUPAC Name: 2-[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]-2,2-difluoro-N-methylacetamide
• SMILES: CNC(=O)C(F)(F)c1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
• InChI: InChI=1S/C25H22F3N7O2/c1-12-16(10-32-22-21(12)31-7-8-37-22)15-9-18-17(20(29)19(15)26)11-33-24(35-18)34-14-5-3-13(4-6-14)25(27,28)23(36)30-2/h3-6,9-11,31H,7-8,29H2,1-2H3,(H,30,36)(H,33,34,35)
• InChIKey: KYWKWTKFBQDETQ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 127.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.11
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 2-[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]-2,2-difluoro-N-methylacetamide?

The IUPAC name of 2-[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]-2,2-difluoro-N-methylacetamide (CID 163290900) is 2-[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]-2,2-difluoro-N-methylacetamide.

What is the SMILES notation for 2-[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]-2,2-difluoro-N-methylacetamide?

The canonical SMILES for 2-[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]-2,2-difluoro-N-methylacetamide is CNC(=O)C(F)(F)c1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1.

What is the InChIKey of 2-[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]-2,2-difluoro-N-methylacetamide?

The InChIKey is KYWKWTKFBQDETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-12-16(10-32-22-21(12)31-7-8-37-22)15-9-18-17(20(29)19(15)26)11-33-24(35-18)34-14-5-3-13(4-6-14)25(27,28)23(36)30-2/h3-6,9-11,31H,7-8,29H2,1-2H3,(H,30,36)(H,33,34,35).

What are the key properties of 2-[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]-2,2-difluoro-N-methylacetamide?

2-[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]-2,2-difluoro-N-methylacetamide has a molecular weight of 509.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-2,2-difluoro-N-methylacetamide is sourced from PubChem (CID 163290900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).