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

C15H11FN4S — CID 24875482

IUPAC4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C15H11FN4S/c1-8-5-10(16)3-4-11(8)13-12-9(6-17)7-18-14(12)20-15(19-13)21-2/h3-5,7H,1-2H3,(H,18,19,20)
InChIKeyUSEWQNRQGJKLIF-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.67
Rot. Bonds2

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

4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875482) has the molecular formula C15H11FN4S and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875482
Molecular FormulaC15H11FN4S
Molecular Weight298.35 g/mol
Exact Mass298.07
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C15H11FN4S/c1-8-5-10(16)3-4-11(8)13-12-9(6-17)7-18-14(12)20-15(19-13)21-2/h3-5,7H,1-2H3,(H,18,19,20)
InChIKeyUSEWQNRQGJKLIF-UHFFFAOYSA-N
XLogP3.67
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875482) is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is USEWQNRQGJKLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4S/c1-8-5-10(16)3-4-11(8)13-12-9(6-17)7-18-14(12)20-15(19-13)21-2/h3-5,7H,1-2H3,(H,18,19,20).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).