7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile

C37H38F2N8O2S — CID 166488997

About 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile (PubChem CID 166488997) has the molecular formula C37H38F2N8O2S and a molecular weight of 696.83 g/mol. Its IUPAC name is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile
• PubChem CID: 166488997
• Molecular Formula: C37H38F2N8O2S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.28
• IUPAC Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H](N(CC)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C#N)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@@H]1CC
• InChI: InChI=1S/C37H38F2N8O2S/c1-4-28-29(12-15-47(28)30(48)5-2)46(6-3)35-24-9-8-22(23-10-11-27(39)33-31(23)26(18-41)34(42)50-33)25(17-40)32(24)43-36(44-35)49-20-37-13-7-14-45(37)19-21(38)16-37/h5,8-11,21,28-29H,2,4,6-7,12-16,19-20,42H2,1,3H3/t21-,28+,29-,37+/m1/s1
• InChIKey: DZMLIIHFFWVVQW-IFFITBTESA-N
• XLogP: 6.32
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

The IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile (CID 166488997) is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile.

What is the SMILES notation for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

The canonical SMILES for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile is C=CC(=O)N1CC[C@@H](N(CC)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C#N)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@@H]1CC.

What is the InChIKey of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

The InChIKey is DZMLIIHFFWVVQW-IFFITBTESA-N. The full InChI is InChI=1S/C37H38F2N8O2S/c1-4-28-29(12-15-47(28)30(48)5-2)46(6-3)35-24-9-8-22(23-10-11-27(39)33-31(23)26(18-41)34(42)50-33)25(17-40)32(24)43-36(44-35)49-20-37-13-7-14-45(37)19-21(38)16-37/h5,8-11,21,28-29H,2,4,6-7,12-16,19-20,42H2,1,3H3/t21-,28+,29-,37+/m1/s1.

What are the key properties of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile has a molecular weight of 696.83 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[ethyl-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile is sourced from PubChem (CID 166488997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).