2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C24H19F5N6S — CID 170768851

IUPAC2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCC1CN(c2ncnc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C(C)CN1
InChIInChI=1S/C24H19F5N6S/c1-10-8-35(11(2)7-32-10)23-13-5-15(24(27,28)29)18(19(26)20(13)33-9-34-23)12-3-4-16(25)21-17(12)14(6-30)22(31)36-21/h3-5,9-11,32H,7-8,31H2,1-2H3
InChIKeyUOSAINJXJQPSMP-UHFFFAOYSA-N
MW518.52 g/mol
LogP5.45
Rot. Bonds2

About 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768851) has the molecular formula C24H19F5N6S and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170768851
Molecular FormulaC24H19F5N6S
Molecular Weight518.52 g/mol
Exact Mass518.13
IUPAC Name2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCC1CN(c2ncnc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C(C)CN1
InChIInChI=1S/C24H19F5N6S/c1-10-8-35(11(2)7-32-10)23-13-5-15(24(27,28)29)18(19(26)20(13)33-9-34-23)12-3-4-16(25)21-17(12)14(6-30)22(31)36-21/h3-5,9-11,32H,7-8,31H2,1-2H3
InChIKeyUOSAINJXJQPSMP-UHFFFAOYSA-N
XLogP5.45
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904192
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
CID 170768873
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-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766544
2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768858
2-amino-4-[6-chloro-4-(5,8-diazatricyclo[4.3.0.01,4]nonan-5-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166165352
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,3R)-1-iodo-3-methylazetidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166535445
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-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175998368
2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768865
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175998361
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166536302

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768851) is 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1CN(c2ncnc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C(C)CN1.
What is the InChIKey of 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is UOSAINJXJQPSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N6S/c1-10-8-35(11(2)7-32-10)23-13-5-15(24(27,28)29)18(19(26)20(13)33-9-34-23)12-3-4-16(25)21-17(12)14(6-30)22(31)36-21/h3-5,9-11,32H,7-8,31H2,1-2H3.
What are the key properties of 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 518.52 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).