2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one

C12H15N7O — CID 138684252

IUPAC2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESNc1ncnc2c1nnn2CC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H15N7O/c13-11-9-12(15-6-14-11)19(17-16-9)5-8-10(20)7-1-3-18(8)4-2-7/h6-8H,1-5H2,(H2,13,14,15)
InChIKeyMNYCMBRNHPMNGY-UHFFFAOYSA-N
MW273.30 g/mol
LogP-0.53
Rot. Bonds2

About 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one

2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 138684252) has the molecular formula C12H15N7O and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID138684252
Molecular FormulaC12H15N7O
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESNc1ncnc2c1nnn2CC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H15N7O/c13-11-9-12(15-6-14-11)19(17-16-9)5-8-10(20)7-1-3-18(8)4-2-7/h6-8H,1-5H2,(H2,13,14,15)
InChIKeyMNYCMBRNHPMNGY-UHFFFAOYSA-N
XLogP-0.53
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one with MolForge

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Related Compounds

3-(aminomethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 146204459
3-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
CID 90792997
1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone
CID 15627328
sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid
CID 54602738
ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
CID 73425238
3-(3-ethylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 139296107
3-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 138684267
3-hydrazinyltriazolo[4,5-d]pyrimidin-7-amine
CID 167078631
3-heptan-4-yltriazolo[4,5-d]pyrimidin-7-amine
CID 142638159
5-cyclopropyl-3-[[4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 52938639
5-cyclopropyl-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 70697189
5-cyclopropyl-3-[[(2R)-4-(pyrimidin-2-ylmethyl)morpholin-2-yl]methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 70684651

Frequently Asked Questions

What is the IUPAC name of 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one (CID 138684252) is 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one is Nc1ncnc2c1nnn2CC1C(=O)C2CCN1CC2.
What is the InChIKey of 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is MNYCMBRNHPMNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O/c13-11-9-12(15-6-14-11)19(17-16-9)5-8-10(20)7-1-3-18(8)4-2-7/h6-8H,1-5H2,(H2,13,14,15).
What are the key properties of 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 273.30 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 138684252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).