5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

C16H17N7O — CID 171614492

IUPAC5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
SMILESCC(C)(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C16H17N7O/c1-16(2,3)23-14-11(13(17)19-7-20-14)12(22-23)8-4-5-10-9(6-8)21-15(18)24-10/h4-7H,1-3H3,(H2,18,21)(H2,17,19,20)
InChIKeyYIOUASKHGRSCJY-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.55
Rot. Bonds1

About 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (PubChem CID 171614492) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
PubChem CID171614492
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
SMILESCC(C)(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C16H17N7O/c1-16(2,3)23-14-11(13(17)19-7-20-14)12(22-23)8-4-5-10-9(6-8)21-15(18)24-10/h4-7H,1-3H3,(H2,18,21)(H2,17,19,20)
InChIKeyYIOUASKHGRSCJY-UHFFFAOYSA-N
XLogP2.55
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (CID 171614492) is 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine is CC(C)(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.
What is the InChIKey of 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
The InChIKey is YIOUASKHGRSCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-16(2,3)23-14-11(13(17)19-7-20-14)12(22-23)8-4-5-10-9(6-8)21-15(18)24-10/h4-7H,1-3H3,(H2,18,21)(H2,17,19,20).
What are the key properties of 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine has a molecular weight of 323.36 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 171614492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).