(1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

C25H29FN4O5S — CID 71545700

IUPAC(1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIInChI=1S/C25H29FN4O5S/c1-14-22(27-13-28-23(14)34-21-5-4-19(12-20(21)26)36(3,32)33)29-15-8-17-10-16(29)11-18(9-15)30(17)24(31)35-25(2)6-7-25/h4-5,12-13,15-18H,6-11H2,1-3H3
InChIKeyOZYVKCFYXTTYJW-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.99
Rot. Bonds5

About (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

(1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (PubChem CID 71545700) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
PubChem CID71545700
Molecular FormulaC25H29FN4O5S
Molecular Weight516.60 g/mol
Exact Mass516.18
IUPAC Name(1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIInChI=1S/C25H29FN4O5S/c1-14-22(27-13-28-23(14)34-21-5-4-19(12-20(21)26)36(3,32)33)29-15-8-17-10-16(29)11-18(9-15)30(17)24(31)35-25(2)6-7-25/h4-5,12-13,15-18H,6-11H2,1-3H3
InChIKeyOZYVKCFYXTTYJW-UHFFFAOYSA-N
XLogP3.99
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (CID 71545700) is (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The InChIKey is OZYVKCFYXTTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-14-22(27-13-28-23(14)34-21-5-4-19(12-20(21)26)36(3,32)33)29-15-8-17-10-16(29)11-18(9-15)30(17)24(31)35-25(2)6-7-25/h4-5,12-13,15-18H,6-11H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
(1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is sourced from PubChem (CID 71545700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).