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

C37H41F6N7O2S — CID 170766831

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

2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 170766831) has the molecular formula C37H41F6N7O2S and a molecular weight of 761.84 g/mol. Its IUPAC name is 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one
• PubChem CID: 170766831
• Molecular Formula: C37H41F6N7O2S
• Molecular Weight: 761.84 g/mol
• Exact Mass: 761.29
• IUPAC Name: 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one
• SMILES: CC(C)=CC(=O)N1CCCC1.CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1
• InChI: InChI=1S/C21H14F5N5OS.C9H15NO.C7H12FN/c1-3-29-19-9-6-11(21(24,25)26)14(15(23)16(9)30-20(31-19)32-2)8-4-5-12(22)17-13(8)10(7-27)18(28)33-17;1-8(2)7-9(11)10-5-3-4-6-10;8-6-4-7-2-1-3-9(7)5-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);7H,3-6H2,1-2H3;6-7H,1-5H2
• InChIKey: PJFVFCDNMZQGKD-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.84
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
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-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one?

The IUPAC name of 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one (CID 170766831) is 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one.

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

The canonical SMILES for 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one is CC(C)=CC(=O)N1CCCC1.CCNc1nc(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-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one?

The InChIKey is PJFVFCDNMZQGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5OS.C9H15NO.C7H12FN/c1-3-29-19-9-6-11(21(24,25)26)14(15(23)16(9)30-20(31-19)32-2)8-4-5-12(22)17-13(8)10(7-27)18(28)33-17;1-8(2)7-9(11)10-5-3-4-6-10;8-6-4-7-2-1-3-9(7)5-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);7H,3-6H2,1-2H3;6-7H,1-5H2.

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

2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 761.84 g/mol, XLogP of 8.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 170766831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).