2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C22H28FN7O2 — CID 156843215

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 156843215) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 156843215
• Molecular Formula: C22H28FN7O2
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.23
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC(=C)[C@@H]3CCCN3C)nc3c2CNC3)C[C@@H]1CC#N
• InChI: InChI=1S/C22H28FN7O2/c1-14(23)21(31)30-10-9-29(13-16(30)6-7-24)20-17-11-25-12-18(17)26-22(27-20)32-15(2)19-5-4-8-28(19)3/h16,19,25H,1-2,4-6,8-13H2,3H3/t16-,19-/m0/s1
• InChIKey: RCNQKGXZHLHJDF-LPHOPBHVSA-N
• XLogP: 1.48
• TPSA: 97.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 156843215) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC(=C)[C@@H]3CCCN3C)nc3c2CNC3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is RCNQKGXZHLHJDF-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H28FN7O2/c1-14(23)21(31)30-10-9-29(13-16(30)6-7-24)20-17-11-25-12-18(17)26-22(27-20)32-15(2)19-5-4-8-28(19)3/h16,19,25H,1-2,4-6,8-13H2,3H3/t16-,19-/m0/s1.

What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 441.51 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).