6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

C26H27FN6O4S — CID 164514647

About 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514647) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

• Compound Name: 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
• PubChem CID: 164514647
• Molecular Formula: C26H27FN6O4S
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.18
• IUPAC Name: 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
• SMILES: COc1cc([C@@H](C)S(C)(=O)=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
• InChI: InChI=1S/C26H27FN6O4S/c1-13-17(11-30-25-24(13)29-7-8-37-25)16-10-20-18(23(28)22(16)27)12-31-26(33-20)32-19-6-5-15(9-21(19)36-3)14(2)38(4,34)35/h5-6,9-12,14,29H,7-8,28H2,1-4H3,(H,31,32,33)/t14-/m1/s1
• InChIKey: UGOLTVHKKMSRGA-CQSZACIVSA-N
• XLogP: 4.38
• TPSA: 141.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.38
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 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?

The IUPAC name of 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514647) is 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

What is the SMILES notation for 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?

The canonical SMILES for 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is COc1cc([C@@H](C)S(C)(=O)=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1.

What is the InChIKey of 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?

The InChIKey is UGOLTVHKKMSRGA-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-13-17(11-30-25-24(13)29-7-8-37-25)16-10-20-18(23(28)22(16)27)12-31-26(33-20)32-19-6-5-15(9-21(19)36-3)14(2)38(4,34)35/h5-6,9-12,14,29H,7-8,28H2,1-4H3,(H,31,32,33)/t14-/m1/s1.

What are the key properties of 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?

6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 538.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-N-[2-methoxy-4-[(1R)-1-methylsulfonylethyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).