2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile

C34H36N8O2 — CID 166056850

About 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile

2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile (PubChem CID 166056850) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile
• PubChem CID: 166056850
• Molecular Formula: C34H36N8O2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.30
• IUPAC Name: 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2c4cccc5cccc(c45)C2C#N)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H36N8O2/c1-3-30(43)42-16-15-39(18-24(42)12-13-35)33-28-19-41(20-29(28)37-34(38-33)44-21-40-14-6-7-22(40)2)32-26-11-5-9-23-8-4-10-25(31(23)26)27(32)17-36/h3-5,8-11,22,24,27,32H,1,6-7,12,14-16,18-21H2,2H3/t22?,24-,27?,32?/m0/s1
• InChIKey: LYAXXPZPRCHCKN-LKFMJPOQSA-N
• XLogP: 4.24
• TPSA: 112.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile?

The IUPAC name of 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile (CID 166056850) is 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile.

What is the SMILES notation for 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile?

The canonical SMILES for 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile is C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2c4cccc5cccc(c45)C2C#N)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile?

The InChIKey is LYAXXPZPRCHCKN-LKFMJPOQSA-N. The full InChI is InChI=1S/C34H36N8O2/c1-3-30(43)42-16-15-39(18-24(42)12-13-35)33-28-19-41(20-29(28)37-34(38-33)44-21-40-14-6-7-22(40)2)32-26-11-5-9-23-8-4-10-25(31(23)26)27(32)17-36/h3-5,8-11,22,24,27,32H,1,6-7,12,14-16,18-21H2,2H3/t22?,24-,27?,32?/m0/s1.

What are the key properties of 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile?

2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile has a molecular weight of 588.72 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2-dihydroacenaphthylene-1-carbonitrile is sourced from PubChem (CID 166056850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).