5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C16H15N7O3 — CID 127046862

IUPAC5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C16H15N7O3/c17-14-12-13(8-1-2-10-9(5-8)21-16(18)26-10)22-23(15(12)20-7-19-14)6-11-24-3-4-25-11/h1-2,5,7,11H,3-4,6H2,(H2,18,21)(H2,17,19,20)
InChIKeyJSPBEUDGGZHEMZ-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.17
Rot. Bonds3

About 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 127046862) has the molecular formula C16H15N7O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID127046862
Molecular FormulaC16H15N7O3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C16H15N7O3/c17-14-12-13(8-1-2-10-9(5-8)21-16(18)26-10)22-23(15(12)20-7-19-14)6-11-24-3-4-25-11/h1-2,5,7,11H,3-4,6H2,(H2,18,21)(H2,17,19,20)
InChIKeyJSPBEUDGGZHEMZ-UHFFFAOYSA-N
XLogP1.17
TPSA140.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 127046862) is 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is JSPBEUDGGZHEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3/c17-14-12-13(8-1-2-10-9(5-8)21-16(18)26-10)22-23(15(12)20-7-19-14)6-11-24-3-4-25-11/h1-2,5,7,11H,3-4,6H2,(H2,18,21)(H2,17,19,20).
What are the key properties of 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 353.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(1,3-dioxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 127046862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).