2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C28H23F7N6O2S — CID 170767225

IUPAC2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1nc(N(C)C2CCN(C(=O)C(C)(F)F)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C28H23F7N6O2S/c1-11-17(7-8-41(11)25(42)27(2,31)32)40(3)24-13-9-15(28(33,34)35)19(20(30)21(13)38-26(39-24)43-4)12-5-6-16(29)22-18(12)14(10-36)23(37)44-22/h5-6,9,11,17H,7-8,37H2,1-4H3
InChIKeySJHMJZOKGQXFND-UHFFFAOYSA-N
MW640.59 g/mol
LogP6.35
Rot. Bonds5

About 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170767225) has the molecular formula C28H23F7N6O2S and a molecular weight of 640.59 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170767225
Molecular FormulaC28H23F7N6O2S
Molecular Weight640.59 g/mol
Exact Mass640.15
IUPAC Name2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1nc(N(C)C2CCN(C(=O)C(C)(F)F)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C28H23F7N6O2S/c1-11-17(7-8-41(11)25(42)27(2,31)32)40(3)24-13-9-15(28(33,34)35)19(20(30)21(13)38-26(39-24)43-4)12-5-6-16(29)22-18(12)14(10-36)23(37)44-22/h5-6,9,11,17H,7-8,37H2,1-4H3
InChIKeySJHMJZOKGQXFND-UHFFFAOYSA-N
XLogP6.35
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
CID 170767850
CID 170767850
2-amino-4-[4-(azetidin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767685
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489336
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-[2-methyl-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170768422
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170594069
2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489020
2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766830
tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167239420
2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766878
2-amino-7-fluoro-4-[8-fluoro-4-[[1-(2-hydroxyacetyl)pyrrolidin-3-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170766488

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170767225) is 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is COc1nc(N(C)C2CCN(C(=O)C(C)(F)F)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.
What is the InChIKey of 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is SJHMJZOKGQXFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F7N6O2S/c1-11-17(7-8-41(11)25(42)27(2,31)32)40(3)24-13-9-15(28(33,34)35)19(20(30)21(13)38-26(39-24)43-4)12-5-6-16(29)22-18(12)14(10-36)23(37)44-22/h5-6,9,11,17H,7-8,37H2,1-4H3.
What are the key properties of 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 640.59 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).