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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Related Compounds

(8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)methyl acetate
CID 11348177
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
8-cyclopentyl-6-[(4-methyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 58664273
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 166640289
8-cyclopropyl-6-(2,5-dimethoxyphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 102178587
6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 68927411
tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 166644561
2-chloro-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidine
CID 84819779
CID 89085118
CID 89085118
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 167214138
4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid
CID 157142817
7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513282

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).