3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile

C26H28N8O — CID 143775319

IUPAC3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCOC1CCN(c2cc(C#N)cc(-c3ccnc(Nc4ccc(N5CN=C(C)N5)cc4)n3)c2)CC1
InChIInChI=1S/C26H28N8O/c1-18-29-17-34(32-18)22-5-3-21(4-6-22)30-26-28-10-7-25(31-26)20-13-19(16-27)14-23(15-20)33-11-8-24(35-2)9-12-33/h3-7,10,13-15,24H,8-9,11-12,17H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyJTJNTSTZOBNOJZ-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.07
Rot. Bonds6

About 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile

3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 143775319) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID143775319
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCOC1CCN(c2cc(C#N)cc(-c3ccnc(Nc4ccc(N5CN=C(C)N5)cc4)n3)c2)CC1
InChIInChI=1S/C26H28N8O/c1-18-29-17-34(32-18)22-5-3-21(4-6-22)30-26-28-10-7-25(31-26)20-13-19(16-27)14-23(15-20)33-11-8-24(35-2)9-12-33/h3-7,10,13-15,24H,8-9,11-12,17H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyJTJNTSTZOBNOJZ-UHFFFAOYSA-N
XLogP4.07
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol
CID 163907168
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-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588243
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
CID 143775331
N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 143775369
3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59587998
5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 86580826
N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide
CID 89015275
3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588094
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
CID 143775347

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 143775319) is 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile is COC1CCN(c2cc(C#N)cc(-c3ccnc(Nc4ccc(N5CN=C(C)N5)cc4)n3)c2)CC1.
What is the InChIKey of 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is JTJNTSTZOBNOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-18-29-17-34(32-18)22-5-3-21(4-6-22)30-26-28-10-7-25(31-26)20-13-19(16-27)14-23(15-20)33-11-8-24(35-2)9-12-33/h3-7,10,13-15,24H,8-9,11-12,17H2,1-2H3,(H,29,32)(H,28,30,31).
What are the key properties of 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile?
3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 468.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 143775319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).