2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H31F6N7O2S — CID 170767157

About 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170767157) has the molecular formula C33H31F6N7O2S and a molecular weight of 703.71 g/mol. Its IUPAC name is 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170767157
• Molecular Formula: C33H31F6N7O2S
• Molecular Weight: 703.71 g/mol
• Exact Mass: 703.22
• IUPAC Name: 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN1CC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CC1=O
• InChI: InChI=1S/C33H31F6N7O2S/c1-3-45-14-17(9-23(45)47)44(2)30-19-10-21(33(37,38)39)25(18-5-6-22(35)28-24(18)20(12-40)29(41)49-28)26(36)27(19)42-31(43-30)48-15-32-7-4-8-46(32)13-16(34)11-32/h5-6,10,16-17H,3-4,7-9,11,13-15,41H2,1-2H3
• InChIKey: HGRFJOCMRHMDFM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.71
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170767157) is 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN1CC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CC1=O.

What is the InChIKey of 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is HGRFJOCMRHMDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6N7O2S/c1-3-45-14-17(9-23(45)47)44(2)30-19-10-21(33(37,38)39)25(18-5-6-22(35)28-24(18)20(12-40)29(41)49-28)26(36)27(19)42-31(43-30)48-15-32-7-4-8-46(32)13-16(34)11-32/h5-6,10,16-17H,3-4,7-9,11,13-15,41H2,1-2H3.

What are the key properties of 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 703.71 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).