tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate

C12H15FN4O2 — CID 156876785

IUPACtert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(F)c2c(N)ncnc21
InChIInChI=1S/C12H15FN4O2/c1-12(2,3)19-8(18)5-17-4-7(13)9-10(14)15-6-16-11(9)17/h4,6H,5H2,1-3H3,(H2,14,15,16)
InChIKeyPIRWKBCMNLLCEB-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.49
Rot. Bonds2

About tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate

tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate (PubChem CID 156876785) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate
PubChem CID156876785
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Nametert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(F)c2c(N)ncnc21
InChIInChI=1S/C12H15FN4O2/c1-12(2,3)19-8(18)5-17-4-7(13)9-10(14)15-6-16-11(9)17/h4,6H,5H2,1-3H3,(H2,14,15,16)
InChIKeyPIRWKBCMNLLCEB-UHFFFAOYSA-N
XLogP1.49
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The IUPAC name of tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate (CID 156876785) is tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate is CC(C)(C)OC(=O)Cn1cc(F)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The InChIKey is PIRWKBCMNLLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2/c1-12(2,3)19-8(18)5-17-4-7(13)9-10(14)15-6-16-11(9)17/h4,6H,5H2,1-3H3,(H2,14,15,16).
What are the key properties of tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate has a molecular weight of 266.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)acetate is sourced from PubChem (CID 156876785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).