2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H31FN6O2S — CID 167139512

About 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139512) has the molecular formula C31H31FN6O2S and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167139512
• Molecular Formula: C31H31FN6O2S
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5ccsc45)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C31H31FN6O2S/c1-3-28(39)38-14-13-37(18-21(38)9-11-33)30-25-16-26(32)24(23-8-4-6-20-10-15-41-29(20)23)17-27(25)34-31(35-30)40-19-22-7-5-12-36(22)2/h3-4,6,8,10,15-17,21-22H,1,5,7,9,12-14,18-19H2,2H3/t21-,22-/m0/s1
• InChIKey: AZAUOUQBMGNLEY-VXKWHMMOSA-N
• XLogP: 5.24
• TPSA: 85.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.24
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-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139512) is 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5ccsc45)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is AZAUOUQBMGNLEY-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H31FN6O2S/c1-3-28(39)38-14-13-37(18-21(38)9-11-33)30-25-16-26(32)24(23-8-4-6-20-10-15-41-29(20)23)17-27(25)34-31(35-30)40-19-22-7-5-12-36(22)2/h3-4,6,8,10,15-17,21-22H,1,5,7,9,12-14,18-19H2,2H3/t21-,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 570.69 g/mol, XLogP of 5.24, 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-(1-benzothiophen-7-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).