1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone

C13H12ClN3O — CID 138748308

IUPAC1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone
SMILESCC(=O)C1=CC(n2ccc3c(Cl)ncnc32)CC1
InChIInChI=1S/C13H12ClN3O/c1-8(18)9-2-3-10(6-9)17-5-4-11-12(14)15-7-16-13(11)17/h4-7,10H,2-3H2,1H3
InChIKeyWVDAUECUOGVNHS-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.93
Rot. Bonds2

About 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone

1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone (PubChem CID 138748308) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone
PubChem CID138748308
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone
SMILESCC(=O)C1=CC(n2ccc3c(Cl)ncnc32)CC1
InChIInChI=1S/C13H12ClN3O/c1-8(18)9-2-3-10(6-9)17-5-4-11-12(14)15-7-16-13(11)17/h4-7,10H,2-3H2,1H3
InChIKeyWVDAUECUOGVNHS-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(3R,4S)-4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one
CID 177909548
trans-(3R,4R)-4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one
CID 177909837
4-(2-Chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one
CID 178081154
2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 89371759
3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one
CID 118119796
4-Chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine
CID 126562791
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
4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine
CID 138748128
4-Chloro-7-(3-prop-1-en-2-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine
CID 138748134
4-Chloro-7-[3-(2-methylprop-1-enyl)cyclopentyl]pyrrolo[2,3-d]pyrimidine
CID 138748237
1-[3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]ethanone
CID 138748245

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone?
The IUPAC name of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone (CID 138748308) is 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone is CC(=O)C1=CC(n2ccc3c(Cl)ncnc32)CC1.
What is the InChIKey of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone?
The InChIKey is WVDAUECUOGVNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-8(18)9-2-3-10(6-9)17-5-4-11-12(14)15-7-16-13(11)17/h4-7,10H,2-3H2,1H3.
What are the key properties of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone?
1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone has a molecular weight of 261.71 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethanone is sourced from PubChem (CID 138748308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).