3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile

C13H18N6O2S — CID 137352967

IUPAC3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C13H18N6O2S/c14-11-17-5-2-12(10-17)22(20,21)19-8-6-18(7-9-19)13-15-3-1-4-16-13/h1,3-4,12H,2,5-10H2
InChIKeyZSDGNUMYZTWCOB-UHFFFAOYSA-N
MW322.39 g/mol
LogP-0.52
Rot. Bonds3

About 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile

3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile (PubChem CID 137352967) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
PubChem CID137352967
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C13H18N6O2S/c14-11-17-5-2-12(10-17)22(20,21)19-8-6-18(7-9-19)13-15-3-1-4-16-13/h1,3-4,12H,2,5-10H2
InChIKeyZSDGNUMYZTWCOB-UHFFFAOYSA-N
XLogP-0.52
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-pyrimidin-2-ylpiperazine-1-sulfonic acid
CID 142758234
2-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 47371249
2-cyclopropylsulfonyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 155902701
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
7-cyclopropylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane
CID 97472640
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592
1-cyclopropylsulfonyl-7-pyrimidin-2-yl-1,7-diazaspiro[3.5]nonane
CID 134077518
2-[(3R)-3-morpholin-4-ylsulfonylpiperidin-1-yl]pyridine-3-carbonitrile
CID 97344026
5-fluoro-2-(4-piperidin-1-ylsulfonylpiperidin-1-yl)pyrimidine
CID 146140740
(3R)-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 71643779

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile (CID 137352967) is 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile is N#CN1CCC(S(=O)(=O)N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The InChIKey is ZSDGNUMYZTWCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c14-11-17-5-2-12(10-17)22(20,21)19-8-6-18(7-9-19)13-15-3-1-4-16-13/h1,3-4,12H,2,5-10H2.
What are the key properties of 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 137352967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).