2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H38F8N8O2S — CID 170768426

About 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768426) has the molecular formula C38H38F8N8O2S and a molecular weight of 822.83 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768426
• Molecular Formula: C38H38F8N8O2S
• Molecular Weight: 822.83 g/mol
• Exact Mass: 822.27
• IUPAC Name: 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC2CN(C(C)C)C(=O)N2C1
• InChI: InChI=1S/C38H38F8N8O2S/c1-4-52(20-10-21-15-53(18(2)3)35(55)54(21)16-20)33-23-11-25(37(41,42)43)28(22-6-7-26(40)31-27(22)24(13-47)32(48)57-31)29(38(44,45)46)30(23)49-34(50-33)56-17-36-8-5-9-51(36)14-19(39)12-36/h6-7,11,18-21H,4-5,8-10,12,14-17,48H2,1-3H3
• InChIKey: CFSBHNCGZDZAGY-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.83
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768426) is 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC2CN(C(C)C)C(=O)N2C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CFSBHNCGZDZAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F8N8O2S/c1-4-52(20-10-21-15-53(18(2)3)35(55)54(21)16-20)33-23-11-25(37(41,42)43)28(22-6-7-26(40)31-27(22)24(13-47)32(48)57-31)29(38(44,45)46)30(23)49-34(50-33)56-17-36-8-5-9-51(36)14-19(39)12-36/h6-7,11,18-21H,4-5,8-10,12,14-17,48H2,1-3H3.

What are the key properties of 2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[ethyl-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 822.83 g/mol, XLogP of 8.21, 8 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-(3-oxo-2-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)amino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).