1-[(2R)-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]pyrrolidin-1-yl]ethanone

C28H28FN7O2 — CID 164514633

About 1-[(2R)-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]pyrrolidin-1-yl]ethanone

1-[(2R)-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]pyrrolidin-1-yl]ethanone (PubChem CID 164514633) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 1-[(2R)-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]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-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]pyrrolidin-1-yl]ethanone
• PubChem CID: 164514633
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: 1-[(2R)-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]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H]1c1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
• InChI: InChI=1S/C28H28FN7O2/c1-15-20(13-32-27-26(15)31-9-11-38-27)19-12-22-21(25(30)24(19)29)14-33-28(35-22)34-18-7-5-17(6-8-18)23-4-3-10-36(23)16(2)37/h5-8,12-14,23,31H,3-4,9-11,30H2,1-2H3,(H,33,34,35)/t23-/m1/s1
• InChIKey: AJZXSHSQOGIJQH-HSZRJFAPSA-N
• XLogP: 4.95
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
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 1-[(2R)-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]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-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]pyrrolidin-1-yl]ethanone (CID 164514633) is 1-[(2R)-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]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-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]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-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]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1c1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1.

What is the InChIKey of 1-[(2R)-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]pyrrolidin-1-yl]ethanone?

The InChIKey is AJZXSHSQOGIJQH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-15-20(13-32-27-26(15)31-9-11-38-27)19-12-22-21(25(30)24(19)29)14-33-28(35-22)34-18-7-5-17(6-8-18)23-4-3-10-36(23)16(2)37/h5-8,12-14,23,31H,3-4,9-11,30H2,1-2H3,(H,33,34,35)/t23-/m1/s1.

What are the key properties of 1-[(2R)-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]pyrrolidin-1-yl]ethanone?

1-[(2R)-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]pyrrolidin-1-yl]ethanone has a molecular weight of 513.58 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-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]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164514633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).