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

C17H17N7O2 — CID 127046076

IUPAC5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H17N7O2/c18-15-13-14(9-3-4-12-11(6-9)22-17(19)26-12)23-24(16(13)21-8-20-15)7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,19,22)(H2,18,20,21)
InChIKeyNIIYHUNRXQLMBG-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.98
Rot. Bonds3

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

5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 127046076) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID127046076
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H17N7O2/c18-15-13-14(9-3-4-12-11(6-9)22-17(19)26-12)23-24(16(13)21-8-20-15)7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,19,22)(H2,18,20,21)
InChIKeyNIIYHUNRXQLMBG-UHFFFAOYSA-N
XLogP1.98
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 127046076) is 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is NIIYHUNRXQLMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c18-15-13-14(9-3-4-12-11(6-9)22-17(19)26-12)23-24(16(13)21-8-20-15)7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,19,22)(H2,18,20,21).
What are the key properties of 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 351.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 127046076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).