2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C36H41N7O2 — CID 156843226

About 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843226) has the molecular formula C36H41N7O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156843226
• Molecular Formula: C36H41N7O2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.33
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3Cc3ccccc3)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C36H41N7O2/c1-2-34(44)43-20-19-41(22-28(43)16-17-37)35-31-23-42(33-15-14-27-11-6-7-13-30(27)33)24-32(31)38-36(39-35)45-25-29-12-8-18-40(29)21-26-9-4-3-5-10-26/h2-7,9-11,13,28-29,33H,1,8,12,14-16,18-25H2/t28-,29-,33?/m0/s1
• InChIKey: QEYKZFLYLBIAEV-QXSWOPKKSA-N
• XLogP: 4.64
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843226) is 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3Cc3ccccc3)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.

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

The InChIKey is QEYKZFLYLBIAEV-QXSWOPKKSA-N. The full InChI is InChI=1S/C36H41N7O2/c1-2-34(44)43-20-19-41(22-28(43)16-17-37)35-31-23-42(33-15-14-27-11-6-7-13-30(27)33)24-32(31)38-36(39-35)45-25-29-12-8-18-40(29)21-26-9-4-3-5-10-26/h2-7,9-11,13,28-29,33H,1,8,12,14-16,18-25H2/t28-,29-,33?/m0/s1.

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

2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 603.77 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).