3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile

C24H30N6O — CID 156843595

About 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile

3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile (PubChem CID 156843595) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile
• PubChem CID: 156843595
• Molecular Formula: C24H30N6O
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.25
• IUPAC Name: 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile
• SMILES: CN1CCCC1COc1nc2c(c(NCCC#N)n1)CN(C1CCc3ccccc31)C2
• InChI: InChI=1S/C24H30N6O/c1-29-13-4-7-18(29)16-31-24-27-21-15-30(14-20(21)23(28-24)26-12-5-11-25)22-10-9-17-6-2-3-8-19(17)22/h2-3,6,8,18,22H,4-5,7,9-10,12-16H2,1H3,(H,26,27,28)
• InChIKey: DHPFQWPZPFTQNQ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 77.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
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 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile?

The IUPAC name of 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile (CID 156843595) is 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile.

What is the SMILES notation for 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile?

The canonical SMILES for 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile is CN1CCCC1COc1nc2c(c(NCCC#N)n1)CN(C1CCc3ccccc31)C2.

What is the InChIKey of 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile?

The InChIKey is DHPFQWPZPFTQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-29-13-4-7-18(29)16-31-24-27-21-15-30(14-20(21)23(28-24)26-12-5-11-25)22-10-9-17-6-2-3-8-19(17)22/h2-3,6,8,18,22H,4-5,7,9-10,12-16H2,1H3,(H,26,27,28).

What are the key properties of 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile?

3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 418.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 156843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).