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]-N-(3-methoxycyclobutyl)benzamide

C28H28FN7O3 — CID 163290774

About 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]-N-(3-methoxycyclobutyl)benzamide

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]-N-(3-methoxycyclobutyl)benzamide (PubChem CID 163290774) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 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]-N-(3-methoxycyclobutyl)benzamide.

Molecular Properties

• Compound Name: 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]-N-(3-methoxycyclobutyl)benzamide
• PubChem CID: 163290774
• Molecular Formula: C28H28FN7O3
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.22
• IUPAC Name: 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]-N-(3-methoxycyclobutyl)benzamide
• SMILES: COC1CC(NC(=O)c2ccc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)C1
• InChI: InChI=1S/C28H28FN7O3/c1-14-20(12-32-27-25(14)31-7-8-39-27)19-11-22-21(24(30)23(19)29)13-33-28(36-22)35-16-5-3-15(4-6-16)26(37)34-17-9-18(10-17)38-2/h3-6,11-13,17-18,31H,7-10,30H2,1-2H3,(H,34,37)(H,33,35,36)
• InChIKey: YPDJVWKKYMMORH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 136.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-(3-methoxycyclobutyl)benzamide?

The IUPAC name of 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]-N-(3-methoxycyclobutyl)benzamide (CID 163290774) is 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]-N-(3-methoxycyclobutyl)benzamide.

What is the SMILES notation for 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]-N-(3-methoxycyclobutyl)benzamide?

The canonical SMILES for 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]-N-(3-methoxycyclobutyl)benzamide is COC1CC(NC(=O)c2ccc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)C1.

What is the InChIKey of 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]-N-(3-methoxycyclobutyl)benzamide?

The InChIKey is YPDJVWKKYMMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-14-20(12-32-27-25(14)31-7-8-39-27)19-11-22-21(24(30)23(19)29)13-33-28(36-22)35-16-5-3-15(4-6-16)26(37)34-17-9-18(10-17)38-2/h3-6,11-13,17-18,31H,7-10,30H2,1-2H3,(H,34,37)(H,33,35,36).

What are the key properties of 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]-N-(3-methoxycyclobutyl)benzamide?

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]-N-(3-methoxycyclobutyl)benzamide has a molecular weight of 529.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(3-methoxycyclobutyl)benzamide is sourced from PubChem (CID 163290774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).