tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate

C13H14N4O2 — CID 130299669

IUPACtert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2c(C#N)ncnc21
InChIInChI=1S/C13H14N4O2/c1-13(2,3)19-11(18)7-17-5-4-9-10(6-14)15-8-16-12(9)17/h4-5,8H,7H2,1-3H3
InChIKeyUZAFLNOXGMEHRG-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate

tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate (PubChem CID 130299669) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate
PubChem CID130299669
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nametert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2c(C#N)ncnc21
InChIInChI=1S/C13H14N4O2/c1-13(2,3)19-11(18)7-17-5-4-9-10(6-14)15-8-16-12(9)17/h4-5,8H,7H2,1-3H3
InChIKeyUZAFLNOXGMEHRG-UHFFFAOYSA-N
XLogP1.64
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The IUPAC name of tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate (CID 130299669) is tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate is CC(C)(C)OC(=O)Cn1ccc2c(C#N)ncnc21.
What is the InChIKey of tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The InChIKey is UZAFLNOXGMEHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-13(2,3)19-11(18)7-17-5-4-9-10(6-14)15-8-16-12(9)17/h4-5,8H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate has a molecular weight of 258.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyanopyrrolo[2,3-d]pyrimidin-7-yl)acetate is sourced from PubChem (CID 130299669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).