2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H39F6N7O2S — CID 170768604

About 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768604) has the molecular formula C38H39F6N7O2S and a molecular weight of 771.83 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768604
• Molecular Formula: C38H39F6N7O2S
• Molecular Weight: 771.83 g/mol
• Exact Mass: 771.28
• IUPAC Name: 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(=O)C(C)=C(C)C)C1
• InChI: InChI=1S/C38H39F6N7O2S/c1-5-51(22-9-12-49(17-22)35(52)20(4)19(2)3)34-24-13-26(38(42,43)44)29(23-7-8-27(40)32-28(23)25(15-45)33(46)54-32)30(41)31(24)47-36(48-34)53-18-37-10-6-11-50(37)16-21(39)14-37/h7-8,13,21-22H,5-6,9-12,14,16-18,46H2,1-4H3
• InChIKey: KANOMYPGZPOZLA-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.83
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
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-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768604) is 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(=O)C(C)=C(C)C)C1.

What is the InChIKey of 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is KANOMYPGZPOZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F6N7O2S/c1-5-51(22-9-12-49(17-22)35(52)20(4)19(2)3)34-24-13-26(38(42,43)44)29(23-7-8-27(40)32-28(23)25(15-45)33(46)54-32)30(41)31(24)47-36(48-34)53-18-37-10-6-11-50(37)16-21(39)14-37/h7-8,13,21-22H,5-6,9-12,14,16-18,46H2,1-4H3.

What are the key properties of 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 771.83 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).