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

C16H17N7O3 — CID 127045861

IUPAC5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIInChI=1S/C16H17N7O3/c1-24-11(25-2)6-23-15-12(14(17)19-7-20-15)13(22-23)8-3-4-10-9(5-8)21-16(18)26-10/h3-5,7,11H,6H2,1-2H3,(H2,18,21)(H2,17,19,20)
InChIKeyVEXIODYWKRBZER-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.42
Rot. Bonds5

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

5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 127045861) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID127045861
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIInChI=1S/C16H17N7O3/c1-24-11(25-2)6-23-15-12(14(17)19-7-20-15)13(22-23)8-3-4-10-9(5-8)21-16(18)26-10/h3-5,7,11H,6H2,1-2H3,(H2,18,21)(H2,17,19,20)
InChIKeyVEXIODYWKRBZER-UHFFFAOYSA-N
XLogP1.42
TPSA140.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 127045861) is 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC.
What is the InChIKey of 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is VEXIODYWKRBZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-24-11(25-2)6-23-15-12(14(17)19-7-20-15)13(22-23)8-3-4-10-9(5-8)21-16(18)26-10/h3-5,7,11H,6H2,1-2H3,(H2,18,21)(H2,17,19,20).
What are the key properties of 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 355.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 127045861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).