3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C17H21N5O3 — CID 122705260

IUPAC3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCCOC(Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21)OCC
InChIInChI=1S/C17H21N5O3/c1-3-24-13(25-4-2)9-22-17-14(16(18)19-10-20-17)15(21-22)11-6-5-7-12(23)8-11/h5-8,10,13,23H,3-4,9H2,1-2H3,(H2,18,19,20)
InChIKeyJTVUIGUQYAYWOC-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.18
Rot. Bonds7

About 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 122705260) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID122705260
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCCOC(Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21)OCC
InChIInChI=1S/C17H21N5O3/c1-3-24-13(25-4-2)9-22-17-14(16(18)19-10-20-17)15(21-22)11-6-5-7-12(23)8-11/h5-8,10,13,23H,3-4,9H2,1-2H3,(H2,18,19,20)
InChIKeyJTVUIGUQYAYWOC-UHFFFAOYSA-N
XLogP2.18
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 122705260) is 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CCOC(Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21)OCC.
What is the InChIKey of 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is JTVUIGUQYAYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-3-24-13(25-4-2)9-22-17-14(16(18)19-10-20-17)15(21-22)11-6-5-7-12(23)8-11/h5-8,10,13,23H,3-4,9H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 343.39 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 122705260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).