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

C35H35F6N7O3S — CID 166489957

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

2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166489957) has the molecular formula C35H35F6N7O3S and a molecular weight of 747.77 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489957
• Molecular Formula: C35H35F6N7O3S
• Molecular Weight: 747.77 g/mol
• Exact Mass: 747.24
• IUPAC Name: 2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(CC)c2nc(OCC3CC(F)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1COC
• InChI: InChI=1S/C35H35F6N7O3S/c1-5-26(49)48-10-9-24(25(48)16-50-4)47(6-2)33-20-12-22(35(39,40)41)28(19-7-8-23(37)31-27(19)21(13-42)32(43)52-31)29(38)30(20)44-34(45-33)51-15-18-11-17(36)14-46(18)3/h5,7-8,12,17-18,24-25H,1,6,9-11,14-16,43H2,2-4H3
• InChIKey: FZFKXDADNWFJAP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.77
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166489957) is 2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(CC)c2nc(OCC3CC(F)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1COC.

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

The InChIKey is FZFKXDADNWFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F6N7O3S/c1-5-26(49)48-10-9-24(25(48)16-50-4)47(6-2)33-20-12-22(35(39,40)41)28(19-7-8-23(37)31-27(19)21(13-42)32(43)52-31)29(38)30(20)44-34(45-33)51-15-18-11-17(36)14-46(18)3/h5,7-8,12,17-18,24-25H,1,6,9-11,14-16,43H2,2-4H3.

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

2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 747.77 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).