3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C25H25N9O — CID 59587998

IUPAC3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCN(C)c1cc(C#N)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1
InChIInChI=1S/C25H25N9O/c1-32(2)22-14-18(16-26)13-19(15-22)23-7-8-27-24(30-23)29-20-3-5-21(6-4-20)34-17-28-25(31-34)33-9-11-35-12-10-33/h3-8,13-15,17H,9-12H2,1-2H3,(H,27,29,30)
InChIKeyDJEUQJPXKAKBRM-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.24
Rot. Bonds6

About 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59587998) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59587998
Molecular FormulaC25H25N9O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCN(C)c1cc(C#N)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1
InChIInChI=1S/C25H25N9O/c1-32(2)22-14-18(16-26)13-19(15-22)23-7-8-27-24(30-23)29-20-3-5-21(6-4-20)34-17-28-25(31-34)33-9-11-35-12-10-33/h3-8,13-15,17H,9-12H2,1-2H3,(H,27,29,30)
InChIKeyDJEUQJPXKAKBRM-UHFFFAOYSA-N
XLogP3.24
TPSA108.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221250
3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588243
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
CID 117074678
3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588094
4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588212
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 118555520
N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 25061682
3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 158247001
4-(1H-indol-5-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46882411

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59587998) is 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is CN(C)c1cc(C#N)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.
What is the InChIKey of 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is DJEUQJPXKAKBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O/c1-32(2)22-14-18(16-26)13-19(15-22)23-7-8-27-24(30-23)29-20-3-5-21(6-4-20)34-17-28-25(31-34)33-9-11-35-12-10-33/h3-8,13-15,17H,9-12H2,1-2H3,(H,27,29,30).
What are the key properties of 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 467.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59587998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).