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

C13H14ClN3O — CID 138748487

IUPAC1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone
SMILESCC(=O)C1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C13H14ClN3O/c1-8(18)9-2-3-10(6-9)17-5-4-11-12(14)15-7-16-13(11)17/h4-5,7,9-10H,2-3,6H2,1H3
InChIKeyPWJUUQARROARPQ-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.01
Rot. Bonds2

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

1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone (PubChem CID 138748487) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone
PubChem CID138748487
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone
SMILESCC(=O)C1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C13H14ClN3O/c1-8(18)9-2-3-10(6-9)17-5-4-11-12(14)15-7-16-13(11)17/h4-5,7,9-10H,2-3,6H2,1H3
InChIKeyPWJUUQARROARPQ-UHFFFAOYSA-N
XLogP3.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone?
The IUPAC name of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone (CID 138748487) is 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone.
What is the SMILES notation for 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone?
The canonical SMILES for 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone is CC(=O)C1CCC(n2ccc3c(Cl)ncnc32)C1.
What is the InChIKey of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone?
The InChIKey is PWJUUQARROARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8(18)9-2-3-10(6-9)17-5-4-11-12(14)15-7-16-13(11)17/h4-5,7,9-10H,2-3,6H2,1H3.
What are the key properties of 1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone?
1-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone has a molecular weight of 263.73 g/mol, XLogP of 3.01, 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)cyclopentyl]ethanone is sourced from PubChem (CID 138748487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).