2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H35F2N7O3 — CID 166056851

About 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166056851) has the molecular formula C33H35F2N7O3 and a molecular weight of 615.69 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166056851
• Molecular Formula: C33H35F2N7O3
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.28
• IUPAC Name: 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2c4cc(O)cc5cccc(c45)C2(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H35F2N7O3/c1-3-28(44)42-13-12-39(16-22(42)9-10-36)31-25-17-41(18-27(25)37-32(38-31)45-19-40-11-5-6-20(40)2)30-24-15-23(43)14-21-7-4-8-26(29(21)24)33(30,34)35/h3-4,7-8,14-15,20,22,30,43H,1,5-6,9,11-13,16-19H2,2H3/t20?,22-,30?/m0/s1
• InChIKey: MPXBEDZZCZORRX-HHBNHXTQSA-N
• XLogP: 4.44
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
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-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166056851) is 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-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-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2c4cc(O)cc5cccc(c45)C2(F)F)C3)C[C@@H]1CC#N.

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

The InChIKey is MPXBEDZZCZORRX-HHBNHXTQSA-N. The full InChI is InChI=1S/C33H35F2N7O3/c1-3-28(44)42-13-12-39(16-22(42)9-10-36)31-25-17-41(18-27(25)37-32(38-31)45-19-40-11-5-6-20(40)2)30-24-15-23(43)14-21-7-4-8-26(29(21)24)33(30,34)35/h3-4,7-8,14-15,20,22,30,43H,1,5-6,9,11-13,16-19H2,2H3/t20?,22-,30?/m0/s1.

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

2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 615.69 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(2,2-difluoro-7-hydroxy-1H-acenaphthylen-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166056851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).