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

C23H25N7 — CID 112931834

IUPAC3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C23H25N7/c1-17-14-22(28-23(25-17)27-20-5-3-4-18(15-20)16-24)26-19-6-8-21(9-7-19)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyGLOFUXBKBOGFCK-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.90
Rot. Bonds5

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

3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112931834) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112931834
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C23H25N7/c1-17-14-22(28-23(25-17)27-20-5-3-4-18(15-20)16-24)26-19-6-8-21(9-7-19)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyGLOFUXBKBOGFCK-UHFFFAOYSA-N
XLogP3.90
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112931813
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
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
4-N-tert-butyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112924707
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907366
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000
4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 156704704
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
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-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 112931834) is 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GLOFUXBKBOGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-17-14-22(28-23(25-17)27-20-5-3-4-18(15-20)16-24)26-19-6-8-21(9-7-19)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112931834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).