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

C25H25FN6O4S — CID 25120372

IUPAC8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2OCCN3C2CCN(c3nc4ccccc4o3)CC2)c(F)c1
InChIInChI=1S/C25H25FN6O4S/c1-37(33,34)17-6-7-19(18(26)14-17)29-23-22-24(28-15-27-23)32(12-13-35-22)16-8-10-31(11-9-16)25-30-20-4-2-3-5-21(20)36-25/h2-7,14-16H,8-13H2,1H3,(H,27,28,29)
InChIKeyLSYSEUJYHWWNMU-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.77
Rot. Bonds5

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

8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine (PubChem CID 25120372) has the molecular formula C25H25FN6O4S and a molecular weight of 524.58 g/mol. Its IUPAC name is 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine.

Molecular Properties

Compound Name8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
PubChem CID25120372
Molecular FormulaC25H25FN6O4S
Molecular Weight524.58 g/mol
Exact Mass524.16
IUPAC Name8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2OCCN3C2CCN(c3nc4ccccc4o3)CC2)c(F)c1
InChIInChI=1S/C25H25FN6O4S/c1-37(33,34)17-6-7-19(18(26)14-17)29-23-22-24(28-15-27-23)32(12-13-35-22)16-8-10-31(11-9-16)25-30-20-4-2-3-5-21(20)36-25/h2-7,14-16H,8-13H2,1H3,(H,27,28,29)
InChIKeyLSYSEUJYHWWNMU-UHFFFAOYSA-N
XLogP3.77
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?
The IUPAC name of 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine (CID 25120372) is 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine.
What is the SMILES notation for 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?
The canonical SMILES for 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc3c2OCCN3C2CCN(c3nc4ccccc4o3)CC2)c(F)c1.
What is the InChIKey of 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?
The InChIKey is LSYSEUJYHWWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-37(33,34)17-6-7-19(18(26)14-17)29-23-22-24(28-15-27-23)32(12-13-35-22)16-8-10-31(11-9-16)25-30-20-4-2-3-5-21(20)36-25/h2-7,14-16H,8-13H2,1H3,(H,27,28,29).
What are the key properties of 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?
8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine has a molecular weight of 524.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine is sourced from PubChem (CID 25120372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).