2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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

C35H33F6N7O2S — CID 166489719

About 2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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 166489719) has the molecular formula C35H33F6N7O2S and a molecular weight of 729.75 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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: 166489719
• Molecular Formula: C35H33F6N7O2S
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.23
• IUPAC Name: 2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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: C=CC(=O)N1CCC(N(CC)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C35H33F6N7O2S/c1-3-25(49)46-11-8-19(16-46)48(4-2)32-21-12-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(14-42)31(43)51-30)28(38)29(21)44-33(45-32)50-17-34-9-5-10-47(34)15-18(36)13-34/h3,6-7,12,18-19H,1,4-5,8-11,13,15-17,43H2,2H3
• InChIKey: KQMBVZLAUQVIGB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	6.83
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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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 166489719) is 2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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 C=CC(=O)N1CCC(N(CC)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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 KQMBVZLAUQVIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6N7O2S/c1-3-25(49)46-11-8-19(16-46)48(4-2)32-21-12-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(14-42)31(43)51-30)28(38)29(21)44-33(45-32)50-17-34-9-5-10-47(34)15-18(36)13-34/h3,6-7,12,18-19H,1,4-5,8-11,13,15-17,43H2,2H3.

What are the key properties of 2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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 729.75 g/mol, XLogP of 6.83, 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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-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 166489719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).