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

C33H34F2N6O2 — CID 167139571

About 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167139571) has the molecular formula C33H34F2N6O2 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167139571
• Molecular Formula: C33H34F2N6O2
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.27
• IUPAC Name: 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4C[C@H]4C[C@@H]54)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H34F2N6O2/c1-19(34)32(42)41-12-11-40(17-21(41)8-9-36)31-28-15-29(35)27(24-7-3-6-23-25-13-20(25)14-26(23)24)16-30(28)37-33(38-31)43-18-22-5-4-10-39(22)2/h3,6-7,15-16,20-22,25H,1,4-5,8,10-14,17-18H2,2H3/t20-,21+,22+,25-/m1/s1
• InChIKey: AQLIRXXCEXSRRN-HXKBJWFLSA-N
• XLogP: 4.98
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.98
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,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167139571) is 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)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-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is AQLIRXXCEXSRRN-HXKBJWFLSA-N. The full InChI is InChI=1S/C33H34F2N6O2/c1-19(34)32(42)41-12-11-40(17-21(41)8-9-36)31-28-15-29(35)27(24-7-3-6-23-25-13-20(25)14-26(23)24)16-30(28)37-33(38-31)43-18-22-5-4-10-39(22)2/h3,6-7,15-16,20-22,25H,1,4-5,8,10-14,17-18H2,2H3/t20-,21+,22+,25-/m1/s1.

What are the key properties of 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 584.67 g/mol, XLogP of 4.98, 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,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).