2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H31Cl2F3N6O2 — CID 167139696

About 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167139696) has the molecular formula C35H31Cl2F3N6O2 and a molecular weight of 695.57 g/mol. Its IUPAC name is 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167139696
• Molecular Formula: C35H31Cl2F3N6O2
• Molecular Weight: 695.57 g/mol
• Exact Mass: 694.18
• IUPAC Name: 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5ccc(F)c(Cl)c45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H31Cl2F3N6O2/c1-20(38)33(47)46-13-12-44(18-23(46)8-10-41)32-26-14-27(36)25(24-5-2-4-21-6-7-28(40)31(37)30(21)24)15-29(26)42-34(43-32)48-19-35-9-3-11-45(35)17-22(39)16-35/h2,4-7,14-15,22-23H,1,3,8-9,11-13,16-19H2/t22-,23+,35+/m1/s1
• InChIKey: ZPNQYSFSGAKZON-ALRGGUNWSA-N
• XLogP: 7.27
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.57
LogP ≤ 5	7.27
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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167139696) is 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5ccc(F)c(Cl)c45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is ZPNQYSFSGAKZON-ALRGGUNWSA-N. The full InChI is InChI=1S/C35H31Cl2F3N6O2/c1-20(38)33(47)46-13-12-44(18-23(46)8-10-41)32-26-14-27(36)25(24-5-2-4-21-6-7-28(40)31(37)30(21)24)15-29(26)42-34(43-32)48-19-35-9-3-11-45(35)17-22(39)16-35/h2,4-7,14-15,22-23H,1,3,8-9,11-13,16-19H2/t22-,23+,35+/m1/s1.

What are the key properties of 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 695.57 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).