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

C22H22F3N7O2 — CID 175214539

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

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone (PubChem CID 175214539) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone
• PubChem CID: 175214539
• Molecular Formula: C22H22F3N7O2
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.18
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone
• SMILES: O=C(COCCc1n[nH]nc1C(F)(F)F)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
• InChI: InChI=1S/C22H22F3N7O2/c23-22(24,25)20-17(29-31-30-20)5-6-34-12-19(33)32-10-15-9-26-21(28-18(15)11-32)27-16-7-13-3-1-2-4-14(13)8-16/h1-4,9,16H,5-8,10-12H2,(H,26,27,28)(H,29,30,31)
• InChIKey: YDVIKACBFMEKAU-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone (CID 175214539) is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone.

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

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone is O=C(COCCc1n[nH]nc1C(F)(F)F)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.

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

The InChIKey is YDVIKACBFMEKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c23-22(24,25)20-17(29-31-30-20)5-6-34-12-19(33)32-10-15-9-26-21(28-18(15)11-32)27-16-7-13-3-1-2-4-14(13)8-16/h1-4,9,16H,5-8,10-12H2,(H,26,27,28)(H,29,30,31).

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

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone has a molecular weight of 473.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]ethoxy]ethanone is sourced from PubChem (CID 175214539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).