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

C16H16N6O — CID 46195248

IUPAC5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine
SMILESCC(C)n1cc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C16H16N6O/c1-8(2)22-6-10(13-14(17)19-7-20-15(13)22)9-3-4-12-11(5-9)21-16(18)23-12/h3-8H,1-2H3,(H2,18,21)(H2,17,19,20)
InChIKeyULQDNHJGWCCMDK-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.98
Rot. Bonds2

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

5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine (PubChem CID 46195248) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine
PubChem CID46195248
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine
SMILESCC(C)n1cc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C16H16N6O/c1-8(2)22-6-10(13-14(17)19-7-20-15(13)22)9-3-4-12-11(5-9)21-16(18)23-12/h3-8H,1-2H3,(H2,18,21)(H2,17,19,20)
InChIKeyULQDNHJGWCCMDK-UHFFFAOYSA-N
XLogP2.98
TPSA108.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

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3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine (CID 46195248) is 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine is CC(C)n1cc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.
What is the InChIKey of 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine?
The InChIKey is ULQDNHJGWCCMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-8(2)22-6-10(13-14(17)19-7-20-15(13)22)9-3-4-12-11(5-9)21-16(18)23-12/h3-8H,1-2H3,(H2,18,21)(H2,17,19,20).
What are the key properties of 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine?
5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine has a molecular weight of 308.35 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46195248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).