2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one

C36H41F6N7O2S — CID 170768774

About 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 170768774) has the molecular formula C36H41F6N7O2S and a molecular weight of 749.83 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
• PubChem CID: 170768774
• Molecular Formula: C36H41F6N7O2S
• Molecular Weight: 749.83 g/mol
• Exact Mass: 749.29
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
• SMILES: CC(C)C(=O)N1CCCC1C.CNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1
• InChI: InChI=1S/C20H12F5N5OS.C9H17NO.C7H12FN/c1-28-18-8-5-10(20(23,24)25)13(14(22)15(8)29-19(30-18)31-2)7-3-4-11(21)16-12(7)9(6-26)17(27)32-16;1-7(2)9(11)10-6-4-5-8(10)3;8-6-4-7-2-1-3-9(7)5-6/h3-5H,27H2,1-2H3,(H,28,29,30);7-8H,4-6H2,1-3H3;6-7H,1-5H2
• InChIKey: DVKSDHKKJBEQGY-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.83
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one (CID 170768774) is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one is CC(C)C(=O)N1CCCC1C.CNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one?

The InChIKey is DVKSDHKKJBEQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N5OS.C9H17NO.C7H12FN/c1-28-18-8-5-10(20(23,24)25)13(14(22)15(8)29-19(30-18)31-2)7-3-4-11(21)16-12(7)9(6-26)17(27)32-16;1-7(2)9(11)10-6-4-5-8(10)3;8-6-4-7-2-1-3-9(7)5-6/h3-5H,27H2,1-2H3,(H,28,29,30);7-8H,4-6H2,1-3H3;6-7H,1-5H2.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one?

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 749.83 g/mol, XLogP of 8.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 170768774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).