3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile

C24H26N6 — CID 112931813

IUPAC3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)nc(Nc2ccc(N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C24H26N6/c1-17-10-12-30(13-11-17)22-8-6-20(7-9-22)28-24-26-18(2)14-23(29-24)27-21-5-3-4-19(15-21)16-25/h3-9,14-15,17H,10-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyZJYGAFKIBFBKAX-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.38
Rot. Bonds5

About 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile

3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112931813) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112931813
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)nc(Nc2ccc(N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C24H26N6/c1-17-10-12-30(13-11-17)22-8-6-20(7-9-22)28-24-26-18(2)14-23(29-24)27-21-5-3-4-19(15-21)16-25/h3-9,14-15,17H,10-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyZJYGAFKIBFBKAX-UHFFFAOYSA-N
XLogP5.38
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968965
2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112929408
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721
6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919678
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901921
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile (CID 112931813) is 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2cccc(C#N)c2)nc(Nc2ccc(N3CCC(C)CC3)cc2)n1.
What is the InChIKey of 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ZJYGAFKIBFBKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-17-10-12-30(13-11-17)22-8-6-20(7-9-22)28-24-26-18(2)14-23(29-24)27-21-5-3-4-19(15-21)16-25/h3-9,14-15,17H,10-13H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112931813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).