1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one

C25H26FN9O2 — CID 163291052

About 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one

1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one (PubChem CID 163291052) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one
• PubChem CID: 163291052
• Molecular Formula: C25H26FN9O2
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.22
• IUPAC Name: 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC(n2cc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cn2)C1
• InChI: InChI=1S/C25H26FN9O2/c1-3-20(36)34-11-15(12-34)35-10-14(7-31-35)32-25-30-9-18-19(33-25)6-16(21(26)22(18)27)17-8-29-24-23(13(17)2)28-4-5-37-24/h6-10,15,28H,3-5,11-12,27H2,1-2H3,(H,30,32,33)
• InChIKey: JUPYENPETCDWQV-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 136.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.26
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 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one (CID 163291052) is 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one is CCC(=O)N1CC(n2cc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cn2)C1.

What is the InChIKey of 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The InChIKey is JUPYENPETCDWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O2/c1-3-20(36)34-11-15(12-34)35-10-14(7-31-35)32-25-30-9-18-19(33-25)6-16(21(26)22(18)27)17-8-29-24-23(13(17)2)28-4-5-37-24/h6-10,15,28H,3-5,11-12,27H2,1-2H3,(H,30,32,33).

What are the key properties of 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one has a molecular weight of 503.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[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]pyrazol-1-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 163291052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).