2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide

C17H14FN5OS — CID 24875941

IUPAC2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C17H14FN5OS/c1-9-5-11(18)3-4-12(9)15-14-10(6-19)7-21-16(14)23-17(22-15)25-8-13(24)20-2/h3-5,7H,8H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyVDIWZSJRCAEYMA-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.78
Rot. Bonds4

About 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide

2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 24875941) has the molecular formula C17H14FN5OS and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
PubChem CID24875941
Molecular FormulaC17H14FN5OS
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Name2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C17H14FN5OS/c1-9-5-11(18)3-4-12(9)15-14-10(6-19)7-21-16(14)23-17(22-15)25-8-13(24)20-2/h3-5,7H,8H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyVDIWZSJRCAEYMA-UHFFFAOYSA-N
XLogP2.78
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (CID 24875941) is 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is VDIWZSJRCAEYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5OS/c1-9-5-11(18)3-4-12(9)15-14-10(6-19)7-21-16(14)23-17(22-15)25-8-13(24)20-2/h3-5,7H,8H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 355.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 24875941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).