2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H36F2N6O2 — CID 167139602

About 2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167139602) has the molecular formula C35H36F2N6O2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167139602
• Molecular Formula: C35H36F2N6O2
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.29
• IUPAC Name: 2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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)nc3cc(-c4cccc5c4[C@@H]4CC4C5)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H36F2N6O2/c1-21(36)33(44)43-14-13-41(19-24(43)7-10-38)32-28-17-29(37)27(25-6-2-5-22-15-23-16-26(23)31(22)25)18-30(28)39-34(40-32)45-20-35-8-3-11-42(35)12-4-9-35/h2,5-6,17-18,23-24,26H,1,3-4,7-9,11-16,19-20H2/t23?,24-,26+/m0/s1
• InChIKey: LXCJMVRNSQZWMS-GKZYAJIGSA-N
• XLogP: 5.52
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.52
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-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167139602) is 2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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)nc3cc(-c4cccc5c4[C@@H]4CC4C5)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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 LXCJMVRNSQZWMS-GKZYAJIGSA-N. The full InChI is InChI=1S/C35H36F2N6O2/c1-21(36)33(44)43-14-13-41(19-24(43)7-10-38)32-28-17-29(37)27(25-6-2-5-22-15-23-16-26(23)31(22)25)18-30(28)39-34(40-32)45-20-35-8-3-11-42(35)12-4-9-35/h2,5-6,17-18,23-24,26H,1,3-4,7-9,11-16,19-20H2/t23?,24-,26+/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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 610.71 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-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 167139602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).