2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H35ClF2N6O3 — CID 171582236

About 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582236) has the molecular formula C36H35ClF2N6O3 and a molecular weight of 673.16 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 171582236
• Molecular Formula: C36H35ClF2N6O3
• Molecular Weight: 673.16 g/mol
• Exact Mass: 672.24
• IUPAC Name: 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C36H35ClF2N6O3/c1-21(38)35(46)45-14-13-44(19-24(45)11-12-40)34-32-30(41-36(42-34)48-20-25-16-23(39)18-43(25)2)17-28(27-9-5-15-47-33(27)32)26-8-3-6-22-7-4-10-29(37)31(22)26/h3-4,6-8,10,17,23-25H,1,5,9,11,13-16,18-20H2,2H3/t23-,24-,25-/m0/s1
• InChIKey: GRSIAHPFCZACJX-SDHOMARFSA-N
• XLogP: 6.26
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.16
LogP ≤ 5	6.26
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-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582236) is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is GRSIAHPFCZACJX-SDHOMARFSA-N. The full InChI is InChI=1S/C36H35ClF2N6O3/c1-21(38)35(46)45-14-13-44(19-24(45)11-12-40)34-32-30(41-36(42-34)48-20-25-16-23(39)18-43(25)2)17-28(27-9-5-15-47-33(27)32)26-8-3-6-22-7-4-10-29(37)31(22)26/h3-4,6-8,10,17,23-25H,1,5,9,11,13-16,18-20H2,2H3/t23-,24-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 673.16 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).