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]-N,2-dimethylpropanamide

C27H28FN7O2 — CID 163290945

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]-N,2-dimethylpropanamide

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]-N,2-dimethylpropanamide (PubChem CID 163290945) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 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]-N,2-dimethylpropanamide.

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]-N,2-dimethylpropanamide
• PubChem CID: 163290945
• Molecular Formula: C27H28FN7O2
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• 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]-N,2-dimethylpropanamide
• SMILES: CNC(=O)C(C)(C)c1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
• InChI: InChI=1S/C27H28FN7O2/c1-14-18(12-32-24-23(14)31-9-10-37-24)17-11-20-19(22(29)21(17)28)13-33-26(35-20)34-16-7-5-15(6-8-16)27(2,3)25(36)30-4/h5-8,11-13,31H,9-10,29H2,1-4H3,(H,30,36)(H,33,34,35)
• InChIKey: MZECJGOLIKUWOJ-UHFFFAOYSA-N
• XLogP: 4.29
• 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	501.57
LogP ≤ 5	4.29
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]-N,2-dimethylpropanamide?

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]-N,2-dimethylpropanamide (CID 163290945) 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]-N,2-dimethylpropanamide.

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]-N,2-dimethylpropanamide?

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]-N,2-dimethylpropanamide is CNC(=O)C(C)(C)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]-N,2-dimethylpropanamide?

The InChIKey is MZECJGOLIKUWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-14-18(12-32-24-23(14)31-9-10-37-24)17-11-20-19(22(29)21(17)28)13-33-26(35-20)34-16-7-5-15(6-8-16)27(2,3)25(36)30-4/h5-8,11-13,31H,9-10,29H2,1-4H3,(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]-N,2-dimethylpropanamide?

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]-N,2-dimethylpropanamide has a molecular weight of 501.57 g/mol, XLogP of 4.29, 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]-N,2-dimethylpropanamide is sourced from PubChem (CID 163290945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).