1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone

C8H6F3N3O — CID 90587260

IUPAC1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cncnc2C1)C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)7(15)14-2-5-1-12-4-13-6(5)3-14/h1,4H,2-3H2
InChIKeyHPSUQXLHTBRVIO-UHFFFAOYSA-N
MW217.15 g/mol
LogP0.88
Rot. Bonds

About 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone

1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone (PubChem CID 90587260) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone
PubChem CID90587260
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cncnc2C1)C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)7(15)14-2-5-1-12-4-13-6(5)3-14/h1,4H,2-3H2
InChIKeyHPSUQXLHTBRVIO-UHFFFAOYSA-N
XLogP0.88
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone (CID 90587260) is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone is O=C(N1Cc2cncnc2C1)C(F)(F)F.
What is the InChIKey of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone?
The InChIKey is HPSUQXLHTBRVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c9-8(10,11)7(15)14-2-5-1-12-4-13-6(5)3-14/h1,4H,2-3H2.
What are the key properties of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone?
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone has a molecular weight of 217.15 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 90587260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).