3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C17H20N8O — CID 142608581

IUPAC3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C17H20N8O/c1-17(2,3)7-25-14-11(13(18)22-15(19)23-14)12(24-25)8-4-5-10-9(6-8)21-16(20)26-10/h4-6H,7H2,1-3H3,(H2,20,21)(H4,18,19,22,23)
InChIKeySRNMUDAJXGNOIO-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.43
Rot. Bonds2

About 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608581) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608581
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C17H20N8O/c1-17(2,3)7-25-14-11(13(18)22-15(19)23-14)12(24-25)8-4-5-10-9(6-8)21-16(20)26-10/h4-6H,7H2,1-3H3,(H2,20,21)(H4,18,19,22,23)
InChIKeySRNMUDAJXGNOIO-UHFFFAOYSA-N
XLogP2.43
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608581) is 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is SRNMUDAJXGNOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O/c1-17(2,3)7-25-14-11(13(18)22-15(19)23-14)12(24-25)8-4-5-10-9(6-8)21-16(20)26-10/h4-6H,7H2,1-3H3,(H2,20,21)(H4,18,19,22,23).
What are the key properties of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 352.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).