(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H27FN4O5S — CID 46836063

IUPAC(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1CC2CCC(C1)N2C(=O)OC1(C)CC1
InChIInChI=1S/C23H27FN4O5S/c1-14-20(25-13-26-21(14)32-19-7-6-17(10-18(19)24)34(3,30)31)27-11-15-4-5-16(12-27)28(15)22(29)33-23(2)8-9-23/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3
InChIKeyHCVHKZMZKUQFJL-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.46
Rot. Bonds5

About (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 46836063) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID46836063
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1CC2CCC(C1)N2C(=O)OC1(C)CC1
InChIInChI=1S/C23H27FN4O5S/c1-14-20(25-13-26-21(14)32-19-7-6-17(10-18(19)24)34(3,30)31)27-11-15-4-5-16(12-27)28(15)22(29)33-23(2)8-9-23/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3
InChIKeyHCVHKZMZKUQFJL-UHFFFAOYSA-N
XLogP3.46
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 46836063) is (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1CC2CCC(C1)N2C(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HCVHKZMZKUQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-14-20(25-13-26-21(14)32-19-7-6-17(10-18(19)24)34(3,30)31)27-11-15-4-5-16(12-27)28(15)22(29)33-23(2)8-9-23/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 46836063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).