N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine

C26H27FN6O4S — CID 58293591

About N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine

N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine (PubChem CID 58293591) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine.

Molecular Properties

• Compound Name: N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
• PubChem CID: 58293591
• Molecular Formula: C26H27FN6O4S
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
• SMILES: Cc1ccc2oc(N3CCC(N4CCOc5c(Nc6ccc(S(C)(=O)=O)cc6F)ncnc54)CC3)nc2c1
• InChI: InChI=1S/C26H27FN6O4S/c1-16-3-6-22-21(13-16)31-26(37-22)32-9-7-17(8-10-32)33-11-12-36-23-24(28-15-29-25(23)33)30-20-5-4-18(14-19(20)27)38(2,34)35/h3-6,13-15,17H,7-12H2,1-2H3,(H,28,29,30)
• InChIKey: VRLQRJFQRJSRDQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

The IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine (CID 58293591) is N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine.

What is the SMILES notation for N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

The canonical SMILES for N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine is Cc1ccc2oc(N3CCC(N4CCOc5c(Nc6ccc(S(C)(=O)=O)cc6F)ncnc54)CC3)nc2c1.

What is the InChIKey of N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

The InChIKey is VRLQRJFQRJSRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-16-3-6-22-21(13-16)31-26(37-22)32-9-7-17(8-10-32)33-11-12-36-23-24(28-15-29-25(23)33)30-20-5-4-18(14-19(20)27)38(2,34)35/h3-6,13-15,17H,7-12H2,1-2H3,(H,28,29,30).

What are the key properties of N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine has a molecular weight of 538.61 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine is sourced from PubChem (CID 58293591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).