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

C25H31FN4O5S — CID 58414553

IUPACpropan-2-yl 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)OC(C)C
InChIInChI=1S/C25H31FN4O5S/c1-14(2)34-25(31)30-16-4-5-17(30)11-18(10-16)35-24-15(3)23(27-13-28-24)29-22-9-8-20(12-21(22)26)36(32,33)19-6-7-19/h8-9,12-14,16-19H,4-7,10-11H2,1-3H3,(H,27,28,29)
InChIKeySJCUFZHYVBHDRG-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.52
Rot. Bonds7

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

propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58414553) has the molecular formula C25H31FN4O5S and a molecular weight of 518.61 g/mol. Its IUPAC name is propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58414553
Molecular FormulaC25H31FN4O5S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Namepropan-2-yl 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)OC(C)C
InChIInChI=1S/C25H31FN4O5S/c1-14(2)34-25(31)30-16-4-5-17(30)11-18(10-16)35-24-15(3)23(27-13-28-24)29-22-9-8-20(12-21(22)26)36(32,33)19-6-7-19/h8-9,12-14,16-19H,4-7,10-11H2,1-3H3,(H,27,28,29)
InChIKeySJCUFZHYVBHDRG-UHFFFAOYSA-N
XLogP4.52
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate 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 propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58414553) is propan-2-yl 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 propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl 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)OC(C)C.
What is the InChIKey of propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SJCUFZHYVBHDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S/c1-14(2)34-25(31)30-16-4-5-17(30)11-18(10-16)35-24-15(3)23(27-13-28-24)29-22-9-8-20(12-21(22)26)36(32,33)19-6-7-19/h8-9,12-14,16-19H,4-7,10-11H2,1-3H3,(H,27,28,29).
What are the key properties of propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58414553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).