2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H36F3N7O2S — CID 166489310

About 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166489310) has the molecular formula C35H36F3N7O2S and a molecular weight of 675.78 g/mol. Its IUPAC name is 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489310
• Molecular Formula: C35H36F3N7O2S
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.26
• IUPAC Name: 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)C1CC
• InChI: InChI=1S/C35H36F3N7O2S/c1-4-25-26(11-14-45(25)27(46)5-2)43(3)33-22-8-7-21(20-9-10-24(37)31-28(20)23(16-39)32(40)48-31)29(38)30(22)41-34(42-33)47-18-35-12-6-13-44(35)17-19(36)15-35/h5,7-10,19,25-26H,2,4,6,11-15,17-18,40H2,1,3H3
• InChIKey: ZZCRFFAPPRGOCR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	6.20
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-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166489310) is 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)C1CC.

What is the InChIKey of 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ZZCRFFAPPRGOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O2S/c1-4-25-26(11-14-45(25)27(46)5-2)43(3)33-22-8-7-21(20-9-10-24(37)31-28(20)23(16-39)32(40)48-31)29(38)30(22)41-34(42-33)47-18-35-12-6-13-44(35)17-19(36)15-35/h5,7-10,19,25-26H,2,4,6,11-15,17-18,40H2,1,3H3.

What are the key properties of 2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 675.78 g/mol, XLogP of 6.20, 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-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).