2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H35F6N7O2S — CID 166489151

About 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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 166489151) has the molecular formula C36H35F6N7O2S and a molecular weight of 743.78 g/mol. Its IUPAC name is 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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: 166489151
• Molecular Formula: C36H35F6N7O2S
• Molecular Weight: 743.78 g/mol
• Exact Mass: 743.25
• IUPAC Name: 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1CC
• InChI: InChI=1S/C36H35F6N7O2S/c1-4-24-25(9-12-49(24)26(50)5-2)47(3)33-20-13-22(36(40,41)42)28(19-7-8-23(38)31-27(19)21(15-43)32(44)52-31)29(39)30(20)45-34(46-33)51-17-35-10-6-11-48(35)16-18(37)14-35/h5,7-8,13,18,24-25H,2,4,6,9-12,14,16-17,44H2,1,3H3/t18-,24?,25?,35+/m1/s1
• InChIKey: GSLWYCRUFMHQTK-QUCMXWJXSA-N
• XLogP: 7.22
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.78
LogP ≤ 5	7.22
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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166489151) is 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1CC.

What is the InChIKey of 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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 GSLWYCRUFMHQTK-QUCMXWJXSA-N. The full InChI is InChI=1S/C36H35F6N7O2S/c1-4-24-25(9-12-49(24)26(50)5-2)47(3)33-20-13-22(36(40,41)42)28(19-7-8-23(38)31-27(19)21(15-43)32(44)52-31)29(39)30(20)45-34(46-33)51-17-35-10-6-11-48(35)16-18(37)14-35/h5,7-8,13,18,24-25H,2,4,6,9-12,14,16-17,44H2,1,3H3/t18-,24?,25?,35+/m1/s1.

What are the key properties of 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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 743.78 g/mol, XLogP of 7.22, 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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[[(2R,8S)-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 166489151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).