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

C27H23F5N6O2S — CID 170766648

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

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170766648) has the molecular formula C27H23F5N6O2S and a molecular weight of 590.58 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170766648
• Molecular Formula: C27H23F5N6O2S
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.15
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CCC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C27H23F5N6O2S/c1-4-18(39)38-8-7-12(11-38)37(2)25-14-9-16(27(30,31)32)20(21(29)22(14)35-26(36-25)40-3)13-5-6-17(28)23-19(13)15(10-33)24(34)41-23/h5-6,9,12H,4,7-8,11,34H2,1-3H3
• InChIKey: QBZPGXZSSJDMDI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170766648) is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-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-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

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

The InChIKey is QBZPGXZSSJDMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N6O2S/c1-4-18(39)38-8-7-12(11-38)37(2)25-14-9-16(27(30,31)32)20(21(29)22(14)35-26(36-25)40-3)13-5-6-17(28)23-19(13)15(10-33)24(34)41-23/h5-6,9,12H,4,7-8,11,34H2,1-3H3.

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

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 590.58 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170766648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).