1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol

C17H18N6O2 — CID 155164653

IUPAC1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1ccc2oc(N)nc2c1)n1ncc2cncnc21
InChIInChI=1S/C17H18N6O2/c1-16(2,3)17(24,23-14-10(8-21-23)7-19-9-20-14)11-4-5-13-12(6-11)22-15(18)25-13/h4-9,24H,1-3H3,(H2,18,22)
InChIKeyVYJHOYZLZMSGNW-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.29
Rot. Bonds2

About 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol

1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol (PubChem CID 155164653) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol
PubChem CID155164653
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1ccc2oc(N)nc2c1)n1ncc2cncnc21
InChIInChI=1S/C17H18N6O2/c1-16(2,3)17(24,23-14-10(8-21-23)7-19-9-20-14)11-4-5-13-12(6-11)22-15(18)25-13/h4-9,24H,1-3H3,(H2,18,22)
InChIKeyVYJHOYZLZMSGNW-UHFFFAOYSA-N
XLogP2.29
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol?
The IUPAC name of 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol (CID 155164653) is 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol.
What is the SMILES notation for 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol?
The canonical SMILES for 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol is CC(C)(C)C(O)(c1ccc2oc(N)nc2c1)n1ncc2cncnc21.
What is the InChIKey of 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol?
The InChIKey is VYJHOYZLZMSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-16(2,3)17(24,23-14-10(8-21-23)7-19-9-20-14)11-4-5-13-12(6-11)22-15(18)25-13/h4-9,24H,1-3H3,(H2,18,22).
What are the key properties of 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol?
1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol has a molecular weight of 338.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethyl-1-pyrazolo[3,4-d]pyrimidin-1-ylpropan-1-ol is sourced from PubChem (CID 155164653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).