2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-cyclopropyloxy-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

C38H41FN6O3 — CID 171413731

About 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-cyclopropyloxy-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]-8-cyclopropyloxy-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 171413731) has the molecular formula C38H41FN6O3 and a molecular weight of 648.78 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-cyclopropyloxy-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]-8-cyclopropyloxy-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: 171413731
• Molecular Formula: C38H41FN6O3
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.32
• IUPAC Name: 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-cyclopropyloxy-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)nc3c(OC4CC4)c(-c4cccc5c4C[C@@H]4C[C@H]54)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C38H41FN6O3/c1-2-33(46)45-16-15-43(21-25(45)11-13-40)36-30-10-9-29(27-5-3-6-28-31-17-23(31)18-32(27)28)35(48-26-7-8-26)34(30)41-37(42-36)47-22-38-12-4-14-44(38)20-24(39)19-38/h2-3,5-6,9-10,23-26,31H,1,4,7-8,11-12,14-22H2/t23-,24+,25-,31-,38-/m0/s1
• InChIKey: OEGGYHGZMIOZFN-FGPIUIKSSA-N
• XLogP: 5.57
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	5.57
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-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-cyclopropyloxy-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]-8-cyclopropyloxy-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 171413731) is 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-cyclopropyloxy-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]-8-cyclopropyloxy-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]-8-cyclopropyloxy-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)nc3c(OC4CC4)c(-c4cccc5c4C[C@@H]4C[C@H]54)ccc23)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]-8-cyclopropyloxy-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 OEGGYHGZMIOZFN-FGPIUIKSSA-N. The full InChI is InChI=1S/C38H41FN6O3/c1-2-33(46)45-16-15-43(21-25(45)11-13-40)36-30-10-9-29(27-5-3-6-28-31-17-23(31)18-32(27)28)35(48-26-7-8-26)34(30)41-37(42-36)47-22-38-12-4-14-44(38)20-24(39)19-38/h2-3,5-6,9-10,23-26,31H,1,4,7-8,11-12,14-22H2/t23-,24+,25-,31-,38-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-cyclopropyloxy-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]-8-cyclopropyloxy-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 648.78 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]-8-cyclopropyloxy-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 171413731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).