2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

C31H41N7O2 — CID 156843625

About 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (PubChem CID 156843625) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• PubChem CID: 156843625
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• SMILES: C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H41N7O2/c1-3-29(39)38-17-16-36(18-23(38)13-14-32)30-26-19-37(28-12-11-22-8-5-6-10-25(22)28)20-27(26)33-31(34-30)40-21-24-9-7-15-35(24)4-2/h3,5-6,8,10,23-24,28-29,39H,1,4,7,9,11-13,15-21H2,2H3/t23-,24-,28?,29?/m0/s1
• InChIKey: RCGSWZLMUVJACW-GWPIOJQVSA-N
• XLogP: 3.25
• TPSA: 91.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (CID 156843625) is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The InChIKey is RCGSWZLMUVJACW-GWPIOJQVSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-3-29(39)38-17-16-36(18-23(38)13-14-32)30-26-19-37(28-12-11-22-8-5-6-10-25(22)28)20-27(26)33-31(34-30)40-21-24-9-7-15-35(24)4-2/h3,5-6,8,10,23-24,28-29,39H,1,4,7,9,11-13,15-21H2,2H3/t23-,24-,28?,29?/m0/s1.

What are the key properties of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 543.72 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).