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

C26H25FN6O4 — CID 163290708

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

methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate (PubChem CID 163290708) has the molecular formula C26H25FN6O4 and a molecular weight of 504.52 g/mol. Its IUPAC name is methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate
• PubChem CID: 163290708
• Molecular Formula: C26H25FN6O4
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.19
• IUPAC Name: methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate
• SMILES: COC(=O)Cc1ccc(OC)c(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)c1
• InChI: InChI=1S/C26H25FN6O4/c1-13-16(11-30-25-24(13)29-6-7-37-25)15-10-18-17(23(28)22(15)27)12-31-26(32-18)33-19-8-14(9-21(34)36-3)4-5-20(19)35-2/h4-5,8,10-12,29H,6-7,9,28H2,1-3H3,(H,31,32,33)
• InChIKey: ZZMRGWOWHUKYQF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 133.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate (CID 163290708) is methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate.

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

The canonical SMILES for methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate is COC(=O)Cc1ccc(OC)c(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)c1.

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

The InChIKey is ZZMRGWOWHUKYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4/c1-13-16(11-30-25-24(13)29-6-7-37-25)15-10-18-17(23(28)22(15)27)12-31-26(32-18)33-19-8-14(9-21(34)36-3)4-5-20(19)35-2/h4-5,8,10-12,29H,6-7,9,28H2,1-3H3,(H,31,32,33).

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

methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate has a molecular weight of 504.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-4-methoxyphenyl]acetate is sourced from PubChem (CID 163290708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).