propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C21H24F2N4O5S — CID 46835956

IUPACpropan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)OC(=O)N1CC2CCC(C1)N2c1ncnc(Oc2ccc(S(C)(=O)=O)cc2F)c1F
InChIInChI=1S/C21H24F2N4O5S/c1-12(2)31-21(28)26-9-13-4-5-14(10-26)27(13)19-18(23)20(25-11-24-19)32-17-7-6-15(8-16(17)22)33(3,29)30/h6-8,11-14H,4-5,9-10H2,1-3H3
InChIKeyMICSZJHTMZSWQC-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.15
Rot. Bonds5

About propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 46835956) has the molecular formula C21H24F2N4O5S and a molecular weight of 482.51 g/mol. Its IUPAC name is propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID46835956
Molecular FormulaC21H24F2N4O5S
Molecular Weight482.51 g/mol
Exact Mass482.14
IUPAC Namepropan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)OC(=O)N1CC2CCC(C1)N2c1ncnc(Oc2ccc(S(C)(=O)=O)cc2F)c1F
InChIInChI=1S/C21H24F2N4O5S/c1-12(2)31-21(28)26-9-13-4-5-14(10-26)27(13)19-18(23)20(25-11-24-19)32-17-7-6-15(8-16(17)22)33(3,29)30/h6-8,11-14H,4-5,9-10H2,1-3H3
InChIKeyMICSZJHTMZSWQC-UHFFFAOYSA-N
XLogP3.15
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 46835956) is propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)OC(=O)N1CC2CCC(C1)N2c1ncnc(Oc2ccc(S(C)(=O)=O)cc2F)c1F.
What is the InChIKey of propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is MICSZJHTMZSWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O5S/c1-12(2)31-21(28)26-9-13-4-5-14(10-26)27(13)19-18(23)20(25-11-24-19)32-17-7-6-15(8-16(17)22)33(3,29)30/h6-8,11-14H,4-5,9-10H2,1-3H3.
What are the key properties of propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 46835956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).