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

C32H35F2N7O2 — CID 171413914

About 2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171413914) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 171413914
• Molecular Formula: C32H35F2N7O2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cncc5c4CCCC5)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H35F2N7O2/c1-20(33)31(42)41-15-14-40(18-22(41)11-12-35)30-26-10-9-25(27-17-36-16-21-6-3-4-8-24(21)27)28(34)29(26)37-32(38-30)43-19-23-7-5-13-39(23)2/h9-10,16-17,22-23H,1,3-8,11,13-15,18-19H2,2H3/t22-,23-/m0/s1
• InChIKey: TZASZIXOTWGQQJ-GOTSBHOMSA-N
• XLogP: 4.60
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.60
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-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171413914) is 2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cncc5c4CCCC5)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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 TZASZIXOTWGQQJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-20(33)31(42)41-15-14-40(18-22(41)11-12-35)30-26-10-9-25(27-17-36-16-21-6-3-4-8-24(21)27)28(34)29(26)37-32(38-30)43-19-23-7-5-13-39(23)2/h9-10,16-17,22-23H,1,3-8,11,13-15,18-19H2,2H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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 587.68 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-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 171413914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).