2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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 170767932

About 2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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 170767932) has the molecular formula C37H39F6N7O2S and a molecular weight of 759.82 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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: 170767932
• Molecular Formula: C37H39F6N7O2S
• Molecular Weight: 759.82 g/mol
• Exact Mass: 759.28
• IUPAC Name: 2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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: CCC(C)C(=O)N1CCC(N(CC)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C37H39F6N7O2S/c1-4-19(3)34(51)48-12-9-21(17-48)50(5-2)33-23-13-25(37(41,42)43)28(22-7-8-26(39)31-27(22)24(15-44)32(45)53-31)29(40)30(23)46-35(47-33)52-18-36-10-6-11-49(36)16-20(38)14-36/h7-8,13,19-21H,4-6,9-12,14,16-18,45H2,1-3H3
• InChIKey: IFAOOKVHPQHDDA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• 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-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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 170767932) is 2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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 CCC(C)C(=O)N1CCC(N(CC)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1.

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

What are the key properties of 2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-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 170767932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).