2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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

C36H33F6N7O2S — CID 170766830

About 2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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 170766830) has the molecular formula C36H33F6N7O2S and a molecular weight of 741.76 g/mol. Its IUPAC name is 2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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: 170766830
• Molecular Formula: C36H33F6N7O2S
• Molecular Weight: 741.76 g/mol
• Exact Mass: 741.23
• IUPAC Name: 2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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: CC#CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1C
• InChI: InChI=1S/C36H33F6N7O2S/c1-4-6-26(50)49-12-9-25(18(49)2)47(3)33-21-13-23(36(40,41)42)28(20-7-8-24(38)31-27(20)22(15-43)32(44)52-31)29(39)30(21)45-34(46-33)51-17-35-10-5-11-48(35)16-19(37)14-35/h7-8,13,18-19,25H,5,9-12,14,16-17,44H2,1-3H3
• InChIKey: FCEJQUNTZPYLLI-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.76
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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 170766830) is 2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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 CC#CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1C.

What is the InChIKey of 2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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 FCEJQUNTZPYLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F6N7O2S/c1-4-6-26(50)49-12-9-25(18(49)2)47(3)33-21-13-23(36(40,41)42)28(20-7-8-24(38)31-27(20)22(15-43)32(44)52-31)29(39)30(21)45-34(46-33)51-17-35-10-5-11-48(35)16-19(37)14-35/h7-8,13,18-19,25H,5,9-12,14,16-17,44H2,1-3H3.

What are the key properties of 2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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 741.76 g/mol, XLogP of 6.67, 6 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-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-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 170766830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).