2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H37F2N7O2 — CID 167140397

About 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167140397) has the molecular formula C34H37F2N7O2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167140397
• Molecular Formula: C34H37F2N7O2
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3cc(-c4cncc5c4CCCC5)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H37F2N7O2/c1-22(35)32(44)43-14-13-41(20-26(43)9-11-37)31-28-8-7-23(29-18-38-17-24-5-2-3-6-27(24)29)15-30(28)39-33(40-31)45-21-34-10-4-12-42(34)19-25(36)16-34/h7-8,15,17-18,25-26H,1-6,9-10,12-14,16,19-21H2/t25-,26+,34?/m1/s1
• InChIKey: AYUSUASYLSRJRI-KYRJCYJHSA-N
• XLogP: 4.94
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.94
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-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167140397) is 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3cc(-c4cncc5c4CCCC5)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is AYUSUASYLSRJRI-KYRJCYJHSA-N. The full InChI is InChI=1S/C34H37F2N7O2/c1-22(35)32(44)43-14-13-41(20-26(43)9-11-37)31-28-8-7-23(29-18-38-17-24-5-2-3-6-27(24)29)15-30(28)39-33(40-31)45-21-34-10-4-12-42(34)19-25(36)16-34/h7-8,15,17-18,25-26H,1-6,9-10,12-14,16,19-21H2/t25-,26+,34?/m1/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 613.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).