2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H33ClF2N6O3 — CID 171412296

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171412296) has the molecular formula C35H33ClF2N6O3 and a molecular weight of 659.14 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 171412296
• Molecular Formula: C35H33ClF2N6O3
• Molecular Weight: 659.14 g/mol
• Exact Mass: 658.23
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCN(C)C3COC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H33ClF2N6O3/c1-21(37)33(45)44-16-15-43(17-23(44)11-13-39)32-26-10-9-25(24-7-3-5-22-6-4-8-27(36)29(22)24)30(38)31(26)40-34(41-32)47-20-35-12-14-42(2)28(35)18-46-19-35/h3-10,23,28H,1,11-12,14-20H2,2H3/t23-,28?,35?/m0/s1
• InChIKey: BCASJMPQRPGRQS-BLXQEMBKSA-N
• XLogP: 5.76
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.14
LogP ≤ 5	5.76
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-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171412296) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCN(C)C3COC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is BCASJMPQRPGRQS-BLXQEMBKSA-N. The full InChI is InChI=1S/C35H33ClF2N6O3/c1-21(37)33(45)44-16-15-43(17-23(44)11-13-39)32-26-10-9-25(24-7-3-5-22-6-4-8-27(36)29(22)24)30(38)31(26)40-34(41-32)47-20-35-12-14-42(2)28(35)18-46-19-35/h3-10,23,28H,1,11-12,14-20H2,2H3/t23-,28?,35?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 659.14 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171412296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).