7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile

C13H14N4OS — CID 166513282

IUPAC7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCSc1ncc2cc(C#N)n([C@H]3COC[C@@H]3C)c2n1
InChIInChI=1S/C13H14N4OS/c1-8-6-18-7-11(8)17-10(4-14)3-9-5-15-13(19-2)16-12(9)17/h3,5,8,11H,6-7H2,1-2H3/t8-,11-/m0/s1
InChIKeyCVIXKCVTXNABDV-KWQFWETISA-N
MW274.35 g/mol
LogP2.23
Rot. Bonds2

About 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile

7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513282) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID166513282
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCSc1ncc2cc(C#N)n([C@H]3COC[C@@H]3C)c2n1
InChIInChI=1S/C13H14N4OS/c1-8-6-18-7-11(8)17-10(4-14)3-9-5-15-13(19-2)16-12(9)17/h3,5,8,11H,6-7H2,1-2H3/t8-,11-/m0/s1
InChIKeyCVIXKCVTXNABDV-KWQFWETISA-N
XLogP2.23
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166513282) is 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile is CSc1ncc2cc(C#N)n([C@H]3COC[C@@H]3C)c2n1.
What is the InChIKey of 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CVIXKCVTXNABDV-KWQFWETISA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-6-18-7-11(8)17-10(4-14)3-9-5-15-13(19-2)16-12(9)17/h3,5,8,11H,6-7H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).