3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde

C13H12ClN3O — CID 155399309

IUPAC3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
SMILESCc1cn(C2C=C(C=O)CC2)c2ncnc(Cl)c12
InChIInChI=1S/C13H12ClN3O/c1-8-5-17(10-3-2-9(4-10)6-18)13-11(8)12(14)15-7-16-13/h4-7,10H,2-3H2,1H3
InChIKeyNPUJDMULIDVJQY-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.85
Rot. Bonds2

About 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde

3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde (PubChem CID 155399309) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
PubChem CID155399309
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
SMILESCc1cn(C2C=C(C=O)CC2)c2ncnc(Cl)c12
InChIInChI=1S/C13H12ClN3O/c1-8-5-17(10-3-2-9(4-10)6-18)13-11(8)12(14)15-7-16-13/h4-7,10H,2-3H2,1H3
InChIKeyNPUJDMULIDVJQY-UHFFFAOYSA-N
XLogP2.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 82657503
3-(4-Chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutanecarbaldehyde
CID 86667223
2-(2-Chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde
CID 87632853
4-Chloro-7-(1-methylethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxaldehyde
CID 87801663
2-[3-(4-Chloro-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]acetamide
CID 89327933
3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 134417031
3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
CID 138748123
1-[3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]ethanone
CID 138748245
1-[3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone
CID 138748308
(E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal
CID 138748327
3-Pyrrolo[2,3-d]pyrimidin-7-ylcyclopentene-1-carbaldehyde
CID 138748384
3-(2-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
CID 138748387

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
The IUPAC name of 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde (CID 155399309) is 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde.
What is the SMILES notation for 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
The canonical SMILES for 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde is Cc1cn(C2C=C(C=O)CC2)c2ncnc(Cl)c12.
What is the InChIKey of 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
The InChIKey is NPUJDMULIDVJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-8-5-17(10-3-2-9(4-10)6-18)13-11(8)12(14)15-7-16-13/h4-7,10H,2-3H2,1H3.
What are the key properties of 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde has a molecular weight of 261.71 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde is sourced from PubChem (CID 155399309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).