1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone

C22H25N7O2 — CID 154663279

About 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone (PubChem CID 154663279) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 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-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
• PubChem CID: 154663279
• Molecular Formula: C22H25N7O2
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
• SMILES: C[C@H](Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
• InChI: InChI=1S/C22H25N7O2/c1-14(6-19-10-24-28-27-19)31-13-21(30)29-11-17-9-23-22(26-20(17)12-29)25-18-7-15-4-2-3-5-16(15)8-18/h2-5,9-10,14,18H,6-8,11-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m1/s1
• InChIKey: SUJZJMGPGBQJII-CQSZACIVSA-N
• XLogP: 1.66
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone (CID 154663279) is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone.

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-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone is C[C@H](Cc1cn[nH]n1)OCC(=O)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-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?

The InChIKey is SUJZJMGPGBQJII-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14(6-19-10-24-28-27-19)31-13-21(30)29-11-17-9-23-22(26-20(17)12-29)25-18-7-15-4-2-3-5-16(15)8-18/h2-5,9-10,14,18H,6-8,11-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m1/s1.

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-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone has a molecular weight of 419.49 g/mol, XLogP of 1.66, 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-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone is sourced from PubChem (CID 154663279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).