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

C16H13FN4OS — CID 24875666

IUPAC4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(SCCO)nc2[nH]cc(C#N)c12
InChIInChI=1S/C16H13FN4OS/c1-9-6-11(17)2-3-12(9)14-13-10(7-18)8-19-15(13)21-16(20-14)23-5-4-22/h2-3,6,8,22H,4-5H2,1H3,(H,19,20,21)
InChIKeyRAAAQPQGLVMEKM-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.03
Rot. Bonds4

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

4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875666) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875666
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(SCCO)nc2[nH]cc(C#N)c12
InChIInChI=1S/C16H13FN4OS/c1-9-6-11(17)2-3-12(9)14-13-10(7-18)8-19-15(13)21-16(20-14)23-5-4-22/h2-3,6,8,22H,4-5H2,1H3,(H,19,20,21)
InChIKeyRAAAQPQGLVMEKM-UHFFFAOYSA-N
XLogP3.03
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875666) is 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1cc(F)ccc1-c1nc(SCCO)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is RAAAQPQGLVMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-9-6-11(17)2-3-12(9)14-13-10(7-18)8-19-15(13)21-16(20-14)23-5-4-22/h2-3,6,8,22H,4-5H2,1H3,(H,19,20,21).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).