1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone

C22H24N6O2 — CID 164999749

About 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone

1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone (PubChem CID 164999749) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone
• PubChem CID: 164999749
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone
• SMILES: O=C(COCCc1cn[nH]n1)N1Cc2cnc(CC3Cc4ccccc4C3)nc2C1
• InChI: InChI=1S/C22H24N6O2/c29-22(14-30-6-5-19-11-24-27-26-19)28-12-18-10-23-21(25-20(18)13-28)9-15-7-16-3-1-2-4-17(16)8-15/h1-4,10-11,15H,5-9,12-14H2,(H,24,26,27)
• InChIKey: IBRHLKUYJQADFL-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone (CID 164999749) is 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone.

What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone?

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone is O=C(COCCc1cn[nH]n1)N1Cc2cnc(CC3Cc4ccccc4C3)nc2C1.

What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone?

The InChIKey is IBRHLKUYJQADFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-22(14-30-6-5-19-11-24-27-26-19)28-12-18-10-23-21(25-20(18)13-28)9-15-7-16-3-1-2-4-17(16)8-15/h1-4,10-11,15H,5-9,12-14H2,(H,24,26,27).

What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone?

1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone has a molecular weight of 404.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1H-inden-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone is sourced from PubChem (CID 164999749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).