2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C31H34ClFN6O2 — CID 164853613

About 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 164853613) has the molecular formula C31H34ClFN6O2 and a molecular weight of 577.10 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 164853613
• Molecular Formula: C31H34ClFN6O2
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(C=Cc4c(Cl)cccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H34ClFN6O2/c1-20(33)29(40)39-16-15-38(18-21(39)10-13-34)28-24-9-12-31(11-8-23-25(31)6-3-7-26(23)32)17-27(24)35-30(36-28)41-19-22-5-4-14-37(22)2/h3,6-8,11,21-22H,1,4-5,9-10,12,14-19H2,2H3/t21-,22-,31+/m0/s1
• InChIKey: KBKJOQGFENBDGX-GUARRIROSA-N
• XLogP: 4.47
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 164853613) is 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(C=Cc4c(Cl)cccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is KBKJOQGFENBDGX-GUARRIROSA-N. The full InChI is InChI=1S/C31H34ClFN6O2/c1-20(33)29(40)39-16-15-38(18-21(39)10-13-34)28-24-9-12-31(11-8-23-25(31)6-3-7-26(23)32)17-27(24)35-30(36-28)41-19-22-5-4-14-37(22)2/h3,6-8,11,21-22H,1,4-5,9-10,12,14-19H2,2H3/t21-,22-,31+/m0/s1.

What are the key properties of 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 577.10 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7R)-4'-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164853613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).