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

C37H37F6N7O2S — CID 170768422

About 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170768422) has the molecular formula C37H37F6N7O2S and a molecular weight of 757.81 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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768422
• Molecular Formula: C37H37F6N7O2S
• Molecular Weight: 757.81 g/mol
• Exact Mass: 757.26
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CC1C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN1C(=O)C1(C)CC1
• InChI: InChI=1S/C37H37F6N7O2S/c1-18-25(7-12-50(18)33(51)35(2)9-10-35)48(3)32-21-13-23(37(41,42)43)27(20-5-6-24(39)30-26(20)22(15-44)31(45)53-30)28(40)29(21)46-34(47-32)52-17-36-8-4-11-49(36)16-19(38)14-36/h5-6,13,18-19,25H,4,7-12,14,16-17,45H2,1-3H3
• InChIKey: WJZBVTQXYGWVRM-UHFFFAOYSA-N
• XLogP: 7.44
• 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	757.81
LogP ≤ 5	7.44
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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170768422) is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is CC1C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN1C(=O)C1(C)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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is WJZBVTQXYGWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6N7O2S/c1-18-25(7-12-50(18)33(51)35(2)9-10-35)48(3)32-21-13-23(37(41,42)43)27(20-5-6-24(39)30-26(20)22(15-44)31(45)53-30)28(40)29(21)46-34(47-32)52-17-36-8-4-11-49(36)16-19(38)14-36/h5-6,13,18-19,25H,4,7-12,14,16-17,45H2,1-3H3.

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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 757.81 g/mol, XLogP of 7.44, 7 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-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).