3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

C17H21N5O2S — CID 175648512

IUPAC3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1ncnc(N2CC3CC(C2)N3c2ncccc2S(C)(=O)=O)c1C
InChIInChI=1S/C17H21N5O2S/c1-11-12(2)19-10-20-16(11)21-8-13-7-14(9-21)22(13)17-15(25(3,23)24)5-4-6-18-17/h4-6,10,13-14H,7-9H2,1-3H3
InChIKeyHJVOAPWWWYAGRS-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.36
Rot. Bonds3

About 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175648512) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175648512
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1ncnc(N2CC3CC(C2)N3c2ncccc2S(C)(=O)=O)c1C
InChIInChI=1S/C17H21N5O2S/c1-11-12(2)19-10-20-16(11)21-8-13-7-14(9-21)22(13)17-15(25(3,23)24)5-4-6-18-17/h4-6,10,13-14H,7-9H2,1-3H3
InChIKeyHJVOAPWWWYAGRS-UHFFFAOYSA-N
XLogP1.36
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (CID 175648512) is 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is Cc1ncnc(N2CC3CC(C2)N3c2ncccc2S(C)(=O)=O)c1C.
What is the InChIKey of 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is HJVOAPWWWYAGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11-12(2)19-10-20-16(11)21-8-13-7-14(9-21)22(13)17-15(25(3,23)24)5-4-6-18-17/h4-6,10,13-14H,7-9H2,1-3H3.
What are the key properties of 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 359.46 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175648512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).