2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C33H32F5N7O2S — CID 166489010

About 2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166489010) has the molecular formula C33H32F5N7O2S and a molecular weight of 685.72 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489010
• Molecular Formula: C33H32F5N7O2S
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.23
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1C
• InChI: InChI=1S/C33H32F5N7O2S/c1-5-24(46)45-12-10-23(16(45)2)44(4)31-19-13-21(33(36,37)38)26(18-8-9-22(34)29-25(18)20(14-39)30(40)48-29)27(35)28(19)41-32(42-31)47-15-17-7-6-11-43(17)3/h5,8-9,13,16-17,23H,1,6-7,10-12,15,40H2,2-4H3
• InChIKey: UOOXSMQYYWLSDG-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 166489010) is 2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC3CCCN3C)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-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is UOOXSMQYYWLSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5N7O2S/c1-5-24(46)45-12-10-23(16(45)2)44(4)31-19-13-21(33(36,37)38)26(18-8-9-22(34)29-25(18)20(14-39)30(40)48-29)27(35)28(19)41-32(42-31)47-15-17-7-6-11-43(17)3/h5,8-9,13,16-17,23H,1,6-7,10-12,15,40H2,2-4H3.

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

2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 685.72 g/mol, XLogP of 6.35, 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-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).