6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C27H32FN7O5S — CID 89157281

IUPAC6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(C4CCN(S(=O)(=O)c5cn(C)c(C)n5)CC4)C3)nc(C)n2)ccc1F
InChIInChI=1S/C27H32FN7O5S/c1-16-30-21(12-23(31-16)27(36)29-14-18-5-6-20(28)25(11-18)39-4)22-13-24(40-33-22)19-7-9-35(10-8-19)41(37,38)26-15-34(3)17(2)32-26/h5-6,11-12,15,19,24H,7-10,13-14H2,1-4H3,(H,29,36)
InChIKeyUPOLDGMCGLSOPT-UHFFFAOYSA-N
MW585.66 g/mol
LogP2.50
Rot. Bonds8

About 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89157281) has the molecular formula C27H32FN7O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID89157281
Molecular FormulaC27H32FN7O5S
Molecular Weight585.66 g/mol
Exact Mass585.22
IUPAC Name6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(C4CCN(S(=O)(=O)c5cn(C)c(C)n5)CC4)C3)nc(C)n2)ccc1F
InChIInChI=1S/C27H32FN7O5S/c1-16-30-21(12-23(31-16)27(36)29-14-18-5-6-20(28)25(11-18)39-4)22-13-24(40-33-22)19-7-9-35(10-8-19)41(37,38)26-15-34(3)17(2)32-26/h5-6,11-12,15,19,24H,7-10,13-14H2,1-4H3,(H,29,36)
InChIKeyUPOLDGMCGLSOPT-UHFFFAOYSA-N
XLogP2.50
TPSA140.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 89157281) is 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(C4CCN(S(=O)(=O)c5cn(C)c(C)n5)CC4)C3)nc(C)n2)ccc1F.
What is the InChIKey of 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is UPOLDGMCGLSOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O5S/c1-16-30-21(12-23(31-16)27(36)29-14-18-5-6-20(28)25(11-18)39-4)22-13-24(40-33-22)19-7-9-35(10-8-19)41(37,38)26-15-34(3)17(2)32-26/h5-6,11-12,15,19,24H,7-10,13-14H2,1-4H3,(H,29,36).
What are the key properties of 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89157281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).