2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C23H18F5N5O2S — CID 170766878

About 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170766878) has the molecular formula C23H18F5N5O2S and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170766878
• Molecular Formula: C23H18F5N5O2S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.11
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: COc1nc(N(C)C(C)CO)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C23H18F5N5O2S/c1-9(8-34)33(2)21-11-6-13(23(26,27)28)16(17(25)18(11)31-22(32-21)35-3)10-4-5-14(24)19-15(10)12(7-29)20(30)36-19/h4-6,9,34H,8,30H2,1-3H3
• InChIKey: ZLJCCXCZYZOFCT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170766878) is 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is COc1nc(N(C)C(C)CO)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is ZLJCCXCZYZOFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O2S/c1-9(8-34)33(2)21-11-6-13(23(26,27)28)16(17(25)18(11)31-22(32-21)35-3)10-4-5-14(24)19-15(10)12(7-29)20(30)36-19/h4-6,9,34H,8,30H2,1-3H3.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 523.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170766878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).