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

C33H37N7O2 — CID 175291243

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

2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 175291243) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 175291243
• Molecular Formula: C33H37N7O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.30
• IUPAC Name: 2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN([C@H]2Cc4cccc5cccc2c45)C3)CC1CC#N
• InChI: InChI=1S/C33H37N7O2/c1-3-30(41)40-16-15-38(18-24(40)12-13-34)32-27-19-39(29-17-23-9-4-7-22-8-5-11-26(29)31(22)23)20-28(27)35-33(36-32)42-21-25-10-6-14-37(25)2/h3-5,7-9,11,24-25,29H,1,6,10,12,14-21H2,2H3/t24?,25?,29-/m0/s1
• InChIKey: ZLMUIPWMUAEPJU-CHMOGPKOSA-N
• XLogP: 3.83
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	3.83
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-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 175291243) is 2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-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-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN([C@H]2Cc4cccc5cccc2c45)C3)CC1CC#N.

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

The InChIKey is ZLMUIPWMUAEPJU-CHMOGPKOSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-3-30(41)40-16-15-38(18-24(40)12-13-34)32-27-19-39(29-17-23-9-4-7-22-8-5-11-26(29)31(22)23)20-28(27)35-33(36-32)42-21-25-10-6-14-37(25)2/h3-5,7-9,11,24-25,29H,1,6,10,12,14-21H2,2H3/t24?,25?,29-/m0/s1.

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

2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 563.71 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 175291243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).