(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

C26H33FN4O5S — CID 58414696

IUPAC(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OCC1C2CCC1CN(C(=O)OC1(C)CCC1)C2
InChIInChI=1S/C26H33FN4O5S/c1-16-23(30-22-8-7-19(11-21(22)27)37(3,33)34)28-15-29-24(16)35-14-20-17-5-6-18(20)13-31(12-17)25(32)36-26(2)9-4-10-26/h7-8,11,15,17-18,20H,4-6,9-10,12-14H2,1-3H3,(H,28,29,30)
InChIKeyCKMCHCRPYDGGCT-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.49
Rot. Bonds7

About (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 58414696) has the molecular formula C26H33FN4O5S and a molecular weight of 532.64 g/mol. Its IUPAC name is (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID58414696
Molecular FormulaC26H33FN4O5S
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OCC1C2CCC1CN(C(=O)OC1(C)CCC1)C2
InChIInChI=1S/C26H33FN4O5S/c1-16-23(30-22-8-7-19(11-21(22)27)37(3,33)34)28-15-29-24(16)35-14-20-17-5-6-18(20)13-31(12-17)25(32)36-26(2)9-4-10-26/h7-8,11,15,17-18,20H,4-6,9-10,12-14H2,1-3H3,(H,28,29,30)
InChIKeyCKMCHCRPYDGGCT-UHFFFAOYSA-N
XLogP4.49
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 58414696) is (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OCC1C2CCC1CN(C(=O)OC1(C)CCC1)C2.
What is the InChIKey of (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is CKMCHCRPYDGGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O5S/c1-16-23(30-22-8-7-19(11-21(22)27)37(3,33)34)28-15-29-24(16)35-14-20-17-5-6-18(20)13-31(12-17)25(32)36-26(2)9-4-10-26/h7-8,11,15,17-18,20H,4-6,9-10,12-14H2,1-3H3,(H,28,29,30).
What are the key properties of (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 58414696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).