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

C15H16N8O — CID 139207774

IUPAC3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)
InChIKeyHGZOUPKZPOAOOQ-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.96
Rot. Bonds2

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

3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 139207774) has the molecular formula C15H16N8O and a molecular weight of 324.35 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID139207774
Molecular FormulaC15H16N8O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)
InChIKeyHGZOUPKZPOAOOQ-UHFFFAOYSA-N
XLogP1.96
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.96
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-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 139207774) is 3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is HGZOUPKZPOAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21).
What are the key properties of 3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 324.35 g/mol, XLogP of 1.96, 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-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 139207774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).