2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H36F2N6O2 — CID 171414050

About 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171414050) has the molecular formula C35H36F2N6O2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171414050
• Molecular Formula: C35H36F2N6O2
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.29
• IUPAC Name: 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5c4C[C@@H]4C[C@H]54)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H36F2N6O2/c1-2-32(44)43-12-11-41(19-23(43)7-9-38)33-29-15-30(37)28(25-6-3-5-24-26-13-21(26)14-27(24)25)16-31(29)39-34(40-33)45-20-35-8-4-10-42(35)18-22(36)17-35/h2-3,5-6,15-16,21-23,26H,1,4,7-8,10-14,17-20H2/t21-,22+,23-,26-,35-/m0/s1
• InChIKey: DMICCTPDVZEZFO-YXXQKNLHSA-N
• XLogP: 5.17
• 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	5.17
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-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171414050) is 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5c4C[C@@H]4C[C@H]54)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is DMICCTPDVZEZFO-YXXQKNLHSA-N. The full InChI is InChI=1S/C35H36F2N6O2/c1-2-32(44)43-12-11-41(19-23(43)7-9-38)33-29-15-30(37)28(25-6-3-5-24-26-13-21(26)14-27(24)25)16-31(29)39-34(40-33)45-20-35-8-4-10-42(35)18-22(36)17-35/h2-3,5-6,15-16,21-23,26H,1,4,7-8,10-14,17-20H2/t21-,22+,23-,26-,35-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 610.71 g/mol, XLogP of 5.17, 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-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171414050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).