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

C28H27F5N6O2S — CID 170766781

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

2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170766781) has the molecular formula C28H27F5N6O2S and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170766781
• Molecular Formula: C28H27F5N6O2S
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.18
• IUPAC Name: 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(CCO)c1nc(OCC2CCCN2C)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12
• InChI: InChI=1S/C28H27F5N6O2S/c1-3-39(9-10-40)26-16-11-18(28(31,32)33)21(15-6-7-19(29)24-20(15)17(12-34)25(35)42-24)22(30)23(16)36-27(37-26)41-13-14-5-4-8-38(14)2/h6-7,11,14,40H,3-5,8-10,13,35H2,1-2H3
• InChIKey: BGPQCFVXHFLMDM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170766781) is 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(CCO)c1nc(OCC2CCCN2C)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.

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

The InChIKey is BGPQCFVXHFLMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N6O2S/c1-3-39(9-10-40)26-16-11-18(28(31,32)33)21(15-6-7-19(29)24-20(15)17(12-34)25(35)42-24)22(30)23(16)36-27(37-26)41-13-14-5-4-8-38(14)2/h6-7,11,14,40H,3-5,8-10,13,35H2,1-2H3.

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

2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 606.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170766781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).