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

C33H43N7O3 — CID 156843283

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

2-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843283) has the molecular formula C33H43N7O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156843283
• Molecular Formula: C33H43N7O3
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.34
• IUPAC Name: 2-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CN(C2CC(C)(C)c4ccc(OC)cc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H43N7O3/c1-6-30(41)40-15-14-38(18-22(40)11-12-34)31-26-19-39(29-17-33(2,3)27-10-9-24(42-5)16-25(27)29)20-28(26)35-32(36-31)43-21-23-8-7-13-37(23)4/h6,9-10,16,22-23,29H,1,7-8,11,13-15,17-21H2,2-5H3/t22-,23-,29?/m0/s1
• InChIKey: FQIFMHPLOHSKPJ-AYVJMEFPSA-N
• XLogP: 3.81
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	3.81
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-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843283) is 2-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CN(C2CC(C)(C)c4ccc(OC)cc42)C3)C[C@@H]1CC#N.

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

The InChIKey is FQIFMHPLOHSKPJ-AYVJMEFPSA-N. The full InChI is InChI=1S/C33H43N7O3/c1-6-30(41)40-15-14-38(18-22(40)11-12-34)31-26-19-39(29-17-33(2,3)27-10-9-24(42-5)16-25(27)29)20-28(26)35-32(36-31)43-21-23-8-7-13-37(23)4/h6,9-10,16,22-23,29H,1,7-8,11,13-15,17-21H2,2-5H3/t22-,23-,29?/m0/s1.

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

2-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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 585.75 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-2-[[(2S)-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 156843283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).