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

C15H9N5S — CID 24875481

IUPAC4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C#N)cc2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C15H9N5S/c1-21-15-19-13(10-4-2-9(6-16)3-5-10)12-11(7-17)8-18-14(12)20-15/h2-5,8H,1H3,(H,18,19,20)
InChIKeyTUQVBXKESFVUEH-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.09
Rot. Bonds2

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

4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875481) has the molecular formula C15H9N5S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875481
Molecular FormulaC15H9N5S
Molecular Weight291.34 g/mol
Exact Mass291.06
IUPAC Name4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C#N)cc2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C15H9N5S/c1-21-15-19-13(10-4-2-9(6-16)3-5-10)12-11(7-17)8-18-14(12)20-15/h2-5,8H,1H3,(H,18,19,20)
InChIKeyTUQVBXKESFVUEH-UHFFFAOYSA-N
XLogP3.09
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875481) is 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C#N)cc2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is TUQVBXKESFVUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5S/c1-21-15-19-13(10-4-2-9(6-16)3-5-10)12-11(7-17)8-18-14(12)20-15/h2-5,8H,1H3,(H,18,19,20).
What are the key properties of 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 291.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).