2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C8H6N4S — CID 142697569

IUPAC2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1ncc2c(C#N)c[nH]c2n1
InChIInChI=1S/C8H6N4S/c1-13-8-11-4-6-5(2-9)3-10-7(6)12-8/h3-4H,1H3,(H,10,11,12)
InChIKeyGJXAQRVERVZDJK-UHFFFAOYSA-N
MW190.23 g/mol
LogP1.55
Rot. Bonds1

About 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142697569) has the molecular formula C8H6N4S and a molecular weight of 190.23 g/mol. Its IUPAC name is 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID142697569
Molecular FormulaC8H6N4S
Molecular Weight190.23 g/mol
Exact Mass190.03
IUPAC Name2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1ncc2c(C#N)c[nH]c2n1
InChIInChI=1S/C8H6N4S/c1-13-8-11-4-6-5(2-9)3-10-7(6)12-8/h3-4H,1H3,(H,10,11,12)
InChIKeyGJXAQRVERVZDJK-UHFFFAOYSA-N
XLogP1.55
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 82652088
2-(propylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167370951
4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 71084896
2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
CID 146673967
7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride
CID 174939516
2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167370979
2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile
CID 133059496
2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile
CID 68677861
4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
CID 131637159
6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 133095528
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 171705244
4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 177309620

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142697569) is 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1ncc2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is GJXAQRVERVZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4S/c1-13-8-11-4-6-5(2-9)3-10-7(6)12-8/h3-4H,1H3,(H,10,11,12).
What are the key properties of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 190.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142697569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).