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

C35H41N7O3 — CID 166056901

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

2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166056901) has the molecular formula C35H41N7O3 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166056901
• Molecular Formula: C35H41N7O3
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.33
• IUPAC Name: 2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2C(C)(C)N(C2Cc4cccc5cc(O)cc2c45)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H41N7O3/c1-5-30(44)41-15-14-39(19-25(41)11-12-36)33-32-28(37-34(38-33)45-21-40-13-7-8-22(40)2)20-42(35(32,3)4)29-17-24-10-6-9-23-16-26(43)18-27(29)31(23)24/h5-6,9-10,16,18,22,25,29,43H,1,7-8,11,13-15,17,19-21H2,2-4H3/t22?,25-,29?/m0/s1
• InChIKey: ZOILUIWVIAIPBB-FMJIDQNXSA-N
• XLogP: 4.62
• 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	607.76
LogP ≤ 5	4.62
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-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166056901) is 2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2C(C)(C)N(C2Cc4cccc5cc(O)cc2c45)C3)C[C@@H]1CC#N.

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

The InChIKey is ZOILUIWVIAIPBB-FMJIDQNXSA-N. The full InChI is InChI=1S/C35H41N7O3/c1-5-30(44)41-15-14-39(19-25(41)11-12-36)33-32-28(37-34(38-33)45-21-40-13-7-8-22(40)2)20-42(35(32,3)4)29-17-24-10-6-9-23-16-26(43)18-27(29)31(23)24/h5-6,9-10,16,18,22,25,29,43H,1,7-8,11,13-15,17,19-21H2,2-4H3/t22?,25-,29?/m0/s1.

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

2-[(2S)-4-[6-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 607.76 g/mol, XLogP of 4.62, 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-(7-hydroxy-1,2-dihydroacenaphthylen-1-yl)-5,5-dimethyl-2-[(2-methylpyrrolidin-1-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166056901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).