2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H33N7O2 — CID 156843244

About 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843244) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156843244
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(Oc3cccc4ccn(C)c34)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H33N7O2/c1-3-30(41)40-18-17-38(19-24(40)13-15-34)32-26-20-39(28-12-11-22-7-4-5-9-25(22)28)21-27(26)35-33(36-32)42-29-10-6-8-23-14-16-37(2)31(23)29/h3-10,14,16,24,28H,1,11-13,17-21H2,2H3/t24-,28?/m0/s1
• InChIKey: QKYQHJHNOFSVLR-ZZDYIDRTSA-N
• XLogP: 4.88
• TPSA: 90.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.88
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-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843244) is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-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-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(Oc3cccc4ccn(C)c34)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is QKYQHJHNOFSVLR-ZZDYIDRTSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-3-30(41)40-18-17-38(19-24(40)13-15-34)32-26-20-39(28-12-11-22-7-4-5-9-25(22)28)21-27(26)35-33(36-32)42-29-10-6-8-23-14-16-37(2)31(23)29/h3-10,14,16,24,28H,1,11-13,17-21H2,2H3/t24-,28?/m0/s1.

What are the key properties of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 559.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).