2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile

C16H16N8S — CID 50741207

IUPAC2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCc1c(-c2ccnc(N3CCCC3)n2)cnc2nc(SCC#N)nn12
InChIInChI=1S/C16H16N8S/c1-11-12(10-19-15-21-16(22-24(11)15)25-9-5-17)13-4-6-18-14(20-13)23-7-2-3-8-23/h4,6,10H,2-3,7-9H2,1H3
InChIKeyPMJNWMOTSZHVRP-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.11
Rot. Bonds4

About 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile

2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 50741207) has the molecular formula C16H16N8S and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID50741207
Molecular FormulaC16H16N8S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCc1c(-c2ccnc(N3CCCC3)n2)cnc2nc(SCC#N)nn12
InChIInChI=1S/C16H16N8S/c1-11-12(10-19-15-21-16(22-24(11)15)25-9-5-17)13-4-6-18-14(20-13)23-7-2-3-8-23/h4,6,10H,2-3,7-9H2,1H3
InChIKeyPMJNWMOTSZHVRP-UHFFFAOYSA-N
XLogP2.11
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine
CID 50741376
4-[4-(7-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine
CID 47000831
6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50741232
6-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50741270
7-methyl-6-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50741291
4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499235
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508242
3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile
CID 43841525
1-[4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)pyrimidin-2-yl]-2,3-dihydroindole
CID 25251781
1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine
CID 82021930
ethane;4-methyl-2-pyrrolidin-1-ylpyrimidine
CID 178079017

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 50741207) is 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile is Cc1c(-c2ccnc(N3CCCC3)n2)cnc2nc(SCC#N)nn12.
What is the InChIKey of 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is PMJNWMOTSZHVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8S/c1-11-12(10-19-15-21-16(22-24(11)15)25-9-5-17)13-4-6-18-14(20-13)23-7-2-3-8-23/h4,6,10H,2-3,7-9H2,1H3.
What are the key properties of 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 352.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 50741207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).