tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate

C17H17FN4O3 — CID 127266204

IUPACtert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
SMILESCn1ncc2c(Oc3cc(C(=O)OC(C)(C)C)ccc3F)ncnc21
InChIInChI=1S/C17H17FN4O3/c1-17(2,3)25-16(23)10-5-6-12(18)13(7-10)24-15-11-8-21-22(4)14(11)19-9-20-15/h5-9H,1-4H3
InChIKeyAZJPEGLMCGMCEC-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate

tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate (PubChem CID 127266204) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
PubChem CID127266204
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Nametert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
SMILESCn1ncc2c(Oc3cc(C(=O)OC(C)(C)C)ccc3F)ncnc21
InChIInChI=1S/C17H17FN4O3/c1-17(2,3)25-16(23)10-5-6-12(18)13(7-10)24-15-11-8-21-22(4)14(11)19-9-20-15/h5-9H,1-4H3
InChIKeyAZJPEGLMCGMCEC-UHFFFAOYSA-N
XLogP3.25
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
The IUPAC name of tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate (CID 127266204) is tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate is Cn1ncc2c(Oc3cc(C(=O)OC(C)(C)C)ccc3F)ncnc21.
What is the InChIKey of tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
The InChIKey is AZJPEGLMCGMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-17(2,3)25-16(23)10-5-6-12(18)13(7-10)24-15-11-8-21-22(4)14(11)19-9-20-15/h5-9H,1-4H3.
What are the key properties of tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate has a molecular weight of 344.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 127266204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).