5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine

C18H18N6O2 — CID 46195249

IUPAC5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C18H18N6O2/c19-16-15-12(10-1-2-14-13(7-10)23-18(20)26-14)8-24(17(15)22-9-21-16)11-3-5-25-6-4-11/h1-2,7-9,11H,3-6H2,(H2,20,23)(H2,19,21,22)
InChIKeyIYXWKNZOERXTKV-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.76
Rot. Bonds2

About 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine

5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine (PubChem CID 46195249) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
PubChem CID46195249
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C18H18N6O2/c19-16-15-12(10-1-2-14-13(7-10)23-18(20)26-14)8-24(17(15)22-9-21-16)11-3-5-25-6-4-11/h1-2,7-9,11H,3-6H2,(H2,20,23)(H2,19,21,22)
InChIKeyIYXWKNZOERXTKV-UHFFFAOYSA-N
XLogP2.76
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine (CID 46195249) is 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The InChIKey is IYXWKNZOERXTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-16-15-12(10-1-2-14-13(7-10)23-18(20)26-14)8-24(17(15)22-9-21-16)11-3-5-25-6-4-11/h1-2,7-9,11H,3-6H2,(H2,20,23)(H2,19,21,22).
What are the key properties of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine has a molecular weight of 350.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46195249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).