2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H38F2N6O2 — CID 170366928

About 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 170366928) has the molecular formula C36H38F2N6O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 170366928
• Molecular Formula: C36H38F2N6O2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.30
• IUPAC Name: 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5c4C[C@H]4C[C@@H]54)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C36H38F2N6O2/c1-22(37)34(45)44-16-15-43(19-24(44)9-12-39)33-28-8-7-27(25-5-4-6-26-29-17-23(29)18-30(25)26)31(38)32(28)40-35(41-33)46-21-36(10-11-36)20-42-13-2-3-14-42/h4-8,23-24,29H,1-3,9-11,13-21H2/t23-,24+,29-/m1/s1
• InChIKey: AMTDWUBWMREJEE-UAABGXCFSA-N
• XLogP: 5.76
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.76
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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 170366928) is 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5c4C[C@H]4C[C@@H]54)ccc23)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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is AMTDWUBWMREJEE-UAABGXCFSA-N. The full InChI is InChI=1S/C36H38F2N6O2/c1-22(37)34(45)44-16-15-43(19-24(44)9-12-39)33-28-8-7-27(25-5-4-6-26-29-17-23(29)18-30(25)26)31(38)32(28)40-35(41-33)46-21-36(10-11-36)20-42-13-2-3-14-42/h4-8,23-24,29H,1-3,9-11,13-21H2/t23-,24+,29-/m1/s1.

What are the key properties of 2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 624.74 g/mol, XLogP of 5.76, 9 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]-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170366928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).