4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile

C18H19N5O2S — CID 172893791

IUPAC4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile
SMILESCc1ncnc(N2CC3CC(C2)N3S(=O)(=O)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H19N5O2S/c1-12-13(2)20-11-21-18(12)22-9-15-7-16(10-22)23(15)26(24,25)17-5-3-14(8-19)4-6-17/h3-6,11,15-16H,7,9-10H2,1-2H3
InChIKeyLGNISSMLFQVUCK-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.62
Rot. Bonds3

About 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile

4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile (PubChem CID 172893791) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile
PubChem CID172893791
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile
SMILESCc1ncnc(N2CC3CC(C2)N3S(=O)(=O)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H19N5O2S/c1-12-13(2)20-11-21-18(12)22-9-15-7-16(10-22)23(15)26(24,25)17-5-3-14(8-19)4-6-17/h3-6,11,15-16H,7,9-10H2,1-2H3
InChIKeyLGNISSMLFQVUCK-UHFFFAOYSA-N
XLogP1.62
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5,6-dimethylpyrimidin-4-yl)-6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
CID 175648512
4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
CID 122255640
4-[1-(5,6-dimethylpyrimidin-4-yl)azetidin-3-yl]oxypyridine-2-carbonitrile
CID 165434598
3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
CID 172891136
6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893798
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933353
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile
CID 25192692
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396512

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile (CID 172893791) is 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile is Cc1ncnc(N2CC3CC(C2)N3S(=O)(=O)c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile?
The InChIKey is LGNISSMLFQVUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-13(2)20-11-21-18(12)22-9-15-7-16(10-22)23(15)26(24,25)17-5-3-14(8-19)4-6-17/h3-6,11,15-16H,7,9-10H2,1-2H3.
What are the key properties of 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile?
4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile has a molecular weight of 369.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 172893791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).