1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone

C16H20N6O — CID 15627328

IUPAC1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone
SMILESNc1ncnc2c1nnn2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20N6O/c17-14-13-15(19-8-18-14)22(21-20-13)7-12(23)16-4-9-1-10(5-16)3-11(2-9)6-16/h8-11H,1-7H2,(H2,17,18,19)
InChIKeyZWYCKQLNYSUKGI-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.59
Rot. Bonds3

About 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone

1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone (PubChem CID 15627328) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone
PubChem CID15627328
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone
SMILESNc1ncnc2c1nnn2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20N6O/c17-14-13-15(19-8-18-14)22(21-20-13)7-12(23)16-4-9-1-10(5-16)3-11(2-9)6-16/h8-11H,1-7H2,(H2,17,18,19)
InChIKeyZWYCKQLNYSUKGI-UHFFFAOYSA-N
XLogP1.59
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone (CID 15627328) is 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone is Nc1ncnc2c1nnn2CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone?
The InChIKey is ZWYCKQLNYSUKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c17-14-13-15(19-8-18-14)22(21-20-13)7-12(23)16-4-9-1-10(5-16)3-11(2-9)6-16/h8-11H,1-7H2,(H2,17,18,19).
What are the key properties of 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone?
1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone has a molecular weight of 312.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone is sourced from PubChem (CID 15627328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).