2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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

C37H39F6N7O2S — CID 170768124

About 2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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 170768124) has the molecular formula C37H39F6N7O2S and a molecular weight of 759.82 g/mol. Its IUPAC name is 2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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: 170768124
• Molecular Formula: C37H39F6N7O2S
• Molecular Weight: 759.82 g/mol
• Exact Mass: 759.28
• IUPAC Name: 2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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: CC(C)C(=O)N1CCC(C)(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1C
• InChI: InChI=1S/C37H39F6N7O2S/c1-18(2)33(51)50-12-10-35(4,19(50)3)48(5)32-22-13-24(37(41,42)43)27(21-7-8-25(39)30-26(21)23(15-44)31(45)53-30)28(40)29(22)46-34(47-32)52-17-36-9-6-11-49(36)16-20(38)14-36/h7-8,13,18-20H,6,9-12,14,16-17,45H2,1-5H3
• InChIKey: UHUXIYVLNTXIQS-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.82
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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 170768124) is 2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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 CC(C)C(=O)N1CCC(C)(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1C.

What is the InChIKey of 2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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 UHUXIYVLNTXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F6N7O2S/c1-18(2)33(51)50-12-10-35(4,19(50)3)48(5)32-22-13-24(37(41,42)43)27(21-7-8-25(39)30-26(21)23(15-44)31(45)53-30)28(40)29(22)46-34(47-32)52-17-36-9-6-11-49(36)16-20(38)14-36/h7-8,13,18-20H,6,9-12,14,16-17,45H2,1-5H3.

What are the key properties of 2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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 759.82 g/mol, XLogP of 7.69, 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-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-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 170768124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).