(1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H33FN4O5S — CID 58414552

IUPAC(1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC1(C)CCC1
InChIInChI=1S/C27H33FN4O5S/c1-16-24(31-23-9-8-21(14-22(23)28)38(34,35)20-6-7-20)29-15-30-25(16)36-19-12-17-4-5-18(13-19)32(17)26(33)37-27(2)10-3-11-27/h8-9,14-15,17-20H,3-7,10-13H2,1-2H3,(H,29,30,31)
InChIKeyLYSFBUCMXAIZBP-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.06
Rot. Bonds7

About (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

(1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58414552) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58414552
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC Name(1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC1(C)CCC1
InChIInChI=1S/C27H33FN4O5S/c1-16-24(31-23-9-8-21(14-22(23)28)38(34,35)20-6-7-20)29-15-30-25(16)36-19-12-17-4-5-18(13-19)32(17)26(33)37-27(2)10-3-11-27/h8-9,14-15,17-20H,3-7,10-13H2,1-2H3,(H,29,30,31)
InChIKeyLYSFBUCMXAIZBP-UHFFFAOYSA-N
XLogP5.06
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58414552) is (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC1(C)CCC1.
What is the InChIKey of (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LYSFBUCMXAIZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-16-24(31-23-9-8-21(14-22(23)28)38(34,35)20-6-7-20)29-15-30-25(16)36-19-12-17-4-5-18(13-19)32(17)26(33)37-27(2)10-3-11-27/h8-9,14-15,17-20H,3-7,10-13H2,1-2H3,(H,29,30,31).
What are the key properties of (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
(1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58414552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).