7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C13H15N3OS — CID 58299552

IUPAC7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCSc1ncc2cc(C=O)n(C3CCCC3)c2n1
InChIInChI=1S/C13H15N3OS/c1-18-13-14-7-9-6-11(8-17)16(12(9)15-13)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeyJICWUWOQOVBXIP-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.08
Rot. Bonds3

About 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde

7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 58299552) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID58299552
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCSc1ncc2cc(C=O)n(C3CCCC3)c2n1
InChIInChI=1S/C13H15N3OS/c1-18-13-14-7-9-6-11(8-17)16(12(9)15-13)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeyJICWUWOQOVBXIP-UHFFFAOYSA-N
XLogP3.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 58299552) is 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde is CSc1ncc2cc(C=O)n(C3CCCC3)c2n1.
What is the InChIKey of 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is JICWUWOQOVBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-18-13-14-7-9-6-11(8-17)16(12(9)15-13)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3.
What are the key properties of 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 261.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 58299552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).