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

C37H45F6N7O3S — CID 170768334

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

2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate (PubChem CID 170768334) has the molecular formula C37H45F6N7O3S and a molecular weight of 781.87 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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate
• PubChem CID: 170768334
• Molecular Formula: C37H45F6N7O3S
• Molecular Weight: 781.87 g/mol
• Exact Mass: 781.32
• IUPAC Name: 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate
• SMILES: CC.CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.COC(=O)N1CCCC1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C21H14F5N5OS.C7H12FN.C7H13NO2.C2H6/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;8-6-4-7-2-1-3-9(7)5-6;1-6-4-3-5-8(6)7(9)10-2;1-2/h4-6H,3,28H2,1-2H3,(H,29,30,31);6-7H,1-5H2;6H,3-5H2,1-2H3;1-2H3
• InChIKey: IQCULDPKSFOTSS-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.87
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate?

The IUPAC name of 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate (CID 170768334) is 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate.

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate is CC.CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.COC(=O)N1CCCC1C.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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate?

The InChIKey is IQCULDPKSFOTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5OS.C7H12FN.C7H13NO2.C2H6/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;8-6-4-7-2-1-3-9(7)5-6;1-6-4-3-5-8(6)7(9)10-2;1-2/h4-6H,3,28H2,1-2H3,(H,29,30,31);6-7H,1-5H2;6H,3-5H2,1-2H3;1-2H3.

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate?

2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate has a molecular weight of 781.87 g/mol, XLogP of 9.16, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170768334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).