2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C64H72N16O2 — CID 167665327

About 2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167665327) has the molecular formula C64H72N16O2 and a molecular weight of 1097.39 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-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-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167665327
• Molecular Formula: C64H72N16O2
• Molecular Weight: 1097.39 g/mol
• Exact Mass: 1096.60
• IUPAC Name: 2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CN([C@@H]2Cc4cccc5cccc2c45)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CN([C@H]2Cc4cccc5cccc2c45)C3)C[C@@H]1CC#N
• InChI: InChI=1S/2C32H36N8O/c2*1-4-29(41)40-14-13-37(16-23(40)11-12-33)31-26-19-38(20-27(26)34-32(35-31)39-17-24(18-39)36(2)3)28-15-22-9-5-7-21-8-6-10-25(28)30(21)22/h2*4-10,23-24,28H,1,11,13-20H2,2-3H3/t23-,28+;23-,28-/m00/s1
• InChIKey: SOAQVRPPEANYFW-KBDUKBJESA-N
• XLogP: 6.22
• TPSA: 165.68 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.39
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-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-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167665327) is 2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-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-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-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-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CN([C@@H]2Cc4cccc5cccc2c45)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CN([C@H]2Cc4cccc5cccc2c45)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is SOAQVRPPEANYFW-KBDUKBJESA-N. The full InChI is InChI=1S/2C32H36N8O/c2*1-4-29(41)40-14-13-37(16-23(40)11-12-33)31-26-19-38(20-27(26)34-32(35-31)39-17-24(18-39)36(2)3)28-15-22-9-5-7-21-8-6-10-25(28)30(21)22/h2*4-10,23-24,28H,1,11,13-20H2,2-3H3/t23-,28+;23-,28-/m00/s1.

What are the key properties of 2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1097.39 g/mol, XLogP of 6.22, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167665327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).