3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one

C10H8ClN3O — CID 118119796

IUPAC3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one
SMILESO=C1CC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C10H8ClN3O/c11-9-8-1-2-14(6-3-7(15)4-6)10(8)13-5-12-9/h1-2,5-6H,3-4H2
InChIKeyYEPNCOALWRIFIZ-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.99
Rot. Bonds1

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

3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one (PubChem CID 118119796) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one
PubChem CID118119796
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one
SMILESO=C1CC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C10H8ClN3O/c11-9-8-1-2-14(6-3-7(15)4-6)10(8)13-5-12-9/h1-2,5-6H,3-4H2
InChIKeyYEPNCOALWRIFIZ-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one?
The IUPAC name of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one (CID 118119796) is 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one?
The canonical SMILES for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one is O=C1CC(n2ccc3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one?
The InChIKey is YEPNCOALWRIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-9-8-1-2-14(6-3-7(15)4-6)10(8)13-5-12-9/h1-2,5-6H,3-4H2.
What are the key properties of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one?
3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one has a molecular weight of 221.65 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one is sourced from PubChem (CID 118119796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).