2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C16H21N5OS — CID 166602573

IUPAC2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)N3CCCCC3)C2)n1
InChIInChI=1S/C16H21N5OS/c1-23-16-18-10-13(9-17)14(19-16)21-8-5-12(11-21)15(22)20-6-3-2-4-7-20/h10,12H,2-8,11H2,1H3
InChIKeyYUMGFGOGTGQNDY-UHFFFAOYSA-N
MW331.45 g/mol
LogP1.91
Rot. Bonds3

About 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 166602573) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID166602573
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)N3CCCCC3)C2)n1
InChIInChI=1S/C16H21N5OS/c1-23-16-18-10-13(9-17)14(19-16)21-8-5-12(11-21)15(22)20-6-3-2-4-7-20/h10,12H,2-8,11H2,1H3
InChIKeyYUMGFGOGTGQNDY-UHFFFAOYSA-N
XLogP1.91
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993013
2-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602458
1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166603407
[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602561
4-(4-cyclopentylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171335261
4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 119037502
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172901069
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-2-methylpyrazole-3-carboxamide
CID 172891499
6-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602459
4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 155981108
4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 172899402
2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 70727057

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 166602573) is 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(C(=O)N3CCCCC3)C2)n1.
What is the InChIKey of 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is YUMGFGOGTGQNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-23-16-18-10-13(9-17)14(19-16)21-8-5-12(11-21)15(22)20-6-3-2-4-7-20/h10,12H,2-8,11H2,1H3.
What are the key properties of 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 331.45 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166602573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).