4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C16H14N4S — CID 16738716

IUPAC4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyLXUVFEGNZXPXCA-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.84
Rot. Bonds2

About 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 16738716) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID16738716
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyLXUVFEGNZXPXCA-UHFFFAOYSA-N
XLogP3.84
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86287744
5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 10537176
JAK3 inhibitor 34
CID 137321160
[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
CID 137349398
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
5-Phenethyl-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine
CID 86580355
5-(P-Tolyl)-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine
CID 86580351
4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155926548
4-{5H-pyrrolo[2,3-b]pyrazin-6-yl}benzonitrile
CID 6538779
4-Butyl-6-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-2-Amine
CID 25110819
N-[(1R,3S)-3-(cyanoamino)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 145987871
[1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
CID 145988137

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 16738716) is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C)cc2C)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is LXUVFEGNZXPXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20).
What are the key properties of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 16738716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).