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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile

C37H39F6N9O2S — CID 170768485

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile (PubChem CID 170768485) has the molecular formula C37H39F6N9O2S and a molecular weight of 787.83 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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile.

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile
• PubChem CID: 170768485
• Molecular Formula: C37H39F6N9O2S
• Molecular Weight: 787.83 g/mol
• Exact Mass: 787.29
• 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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile
• SMILES: CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1.N#CC1CN(C(=O)N2CCCC2)C1
• InChI: InChI=1S/C21H14F5N5OS.C9H13N3O.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;10-5-8-6-12(7-8)9(13)11-3-1-2-4-11;8-6-4-7-2-1-3-9(7)5-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);8H,1-4,6-7H2;6-7H,1-5H2
• InChIKey: GSYLHLSLMYGNEN-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.83
LogP ≤ 5	7.55
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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile?

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile (CID 170768485) 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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile.

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile?

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile is CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1.N#CC1CN(C(=O)N2CCCC2)C1.

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile?

The InChIKey is GSYLHLSLMYGNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5OS.C9H13N3O.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;10-5-8-6-12(7-8)9(13)11-3-1-2-4-11;8-6-4-7-2-1-3-9(7)5-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);8H,1-4,6-7H2;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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile?

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;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile has a molecular weight of 787.83 g/mol, XLogP of 7.55, 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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile is sourced from PubChem (CID 170768485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).