2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C36H35F3N6O3S — CID 171412897

About 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171412897) has the molecular formula C36H35F3N6O3S and a molecular weight of 688.78 g/mol. Its IUPAC name is 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171412897
• Molecular Formula: C36H35F3N6O3S
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.24
• IUPAC Name: 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4cccc5sc(F)c(F)c45)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C36H35F3N6O3S/c1-2-28(46)45-16-15-43(19-22(45)11-13-40)34-26-10-9-25(24-5-3-6-27-29(24)30(38)33(39)49-27)32(48-23-7-8-23)31(26)41-35(42-34)47-20-36-12-4-14-44(36)18-21(37)17-36/h2-3,5-6,9-10,21-23H,1,4,7-8,11-12,14-20H2/t21-,22+,36+/m1/s1
• InChIKey: JMALFZWOBLCVBP-RZJOLLANSA-N
• XLogP: 6.40
• TPSA: 94.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171412897) is 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4cccc5sc(F)c(F)c45)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is JMALFZWOBLCVBP-RZJOLLANSA-N. The full InChI is InChI=1S/C36H35F3N6O3S/c1-2-28(46)45-16-15-43(19-22(45)11-13-40)34-26-10-9-25(24-5-3-6-27-29(24)30(38)33(39)49-27)32(48-23-7-8-23)31(26)41-35(42-34)47-20-36-12-4-14-44(36)18-21(37)17-36/h2-3,5-6,9-10,21-23H,1,4,7-8,11-12,14-20H2/t21-,22+,36+/m1/s1.

What are the key properties of 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 688.78 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-cyclopropyloxy-7-(2,3-difluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171412897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).