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

C32H30F6N6O2S2 — CID 170767203

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

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170767203) has the molecular formula C32H30F6N6O2S2 and a molecular weight of 708.75 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170767203
• Molecular Formula: C32H30F6N6O2S2
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.18
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCS(=O)CC1
• InChI: InChI=1S/C32H30F6N6O2S2/c1-43(17-5-9-48(45)10-6-17)29-19-11-21(32(36,37)38)24(18-3-4-22(34)27-23(18)20(13-39)28(40)47-27)25(35)26(19)41-30(42-29)46-15-31-7-2-8-44(31)14-16(33)12-31/h3-4,11,16-17H,2,5-10,12,14-15,40H2,1H3
• InChIKey: DKRNYIFCKDIECS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170767203) is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is CN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCS(=O)CC1.

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

The InChIKey is DKRNYIFCKDIECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N6O2S2/c1-43(17-5-9-48(45)10-6-17)29-19-11-21(32(36,37)38)24(18-3-4-22(34)27-23(18)20(13-39)28(40)47-27)25(35)26(19)41-30(42-29)46-15-31-7-2-8-44(31)14-16(33)12-31/h3-4,11,16-17H,2,5-10,12,14-15,40H2,1H3.

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

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 708.75 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).