2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H32ClF3N6O3 — CID 169131408

About 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 169131408) has the molecular formula C35H32ClF3N6O3 and a molecular weight of 677.13 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 169131408
• Molecular Formula: C35H32ClF3N6O3
• Molecular Weight: 677.13 g/mol
• Exact Mass: 676.22
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H32ClF3N6O3/c1-20(37)33(47)45-14-13-43(18-22(45)7-10-40)32-25-17-27(38)29(24-16-23(46)15-21-5-2-6-26(36)28(21)24)30(39)31(25)41-34(42-32)48-19-35-8-3-11-44(35)12-4-9-35/h2,5-6,15-17,22,46H,1,3-4,7-9,11-14,18-19H2/t22-/m0/s1
• InChIKey: ZVIDDYMNGXZQRU-QFIPXVFZSA-N
• XLogP: 6.51
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.13
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
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-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 169131408) is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)c(F)cc23)C[C@@H]1CC#N.

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

The InChIKey is ZVIDDYMNGXZQRU-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H32ClF3N6O3/c1-20(37)33(47)45-14-13-43(18-22(45)7-10-40)32-25-17-27(38)29(24-16-23(46)15-21-5-2-6-26(36)28(21)24)30(39)31(25)41-34(42-32)48-19-35-8-3-11-44(35)12-4-9-35/h2,5-6,15-17,22,46H,1,3-4,7-9,11-14,18-19H2/t22-/m0/s1.

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

2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 677.13 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169131408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).