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

C22H23N7 — CID 112866957

IUPAC4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(c2ccc(Nc3cc(Nc4ccc(C#N)cc4)ncn3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-28-10-12-29(13-11-28)20-8-6-19(7-9-20)27-22-14-21(24-16-25-22)26-18-4-2-17(15-23)3-5-18/h2-9,14,16H,10-13H2,1H3,(H2,24,25,26,27)
InChIKeyCSMJQBINPLWHNH-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.59
Rot. Bonds5

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

4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112866957) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112866957
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(c2ccc(Nc3cc(Nc4ccc(C#N)cc4)ncn3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-28-10-12-29(13-11-28)20-8-6-19(7-9-20)27-22-14-21(24-16-25-22)26-18-4-2-17(15-23)3-5-18/h2-9,14,16H,10-13H2,1H3,(H2,24,25,26,27)
InChIKeyCSMJQBINPLWHNH-UHFFFAOYSA-N
XLogP3.59
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.59
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-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913
6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112859815
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112866933
4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863109
N-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968384
6-N-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 66670013
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile (CID 112866957) is 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile is CN1CCN(c2ccc(Nc3cc(Nc4ccc(C#N)cc4)ncn3)cc2)CC1.
What is the InChIKey of 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CSMJQBINPLWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-28-10-12-29(13-11-28)20-8-6-19(7-9-20)27-22-14-21(24-16-25-22)26-18-4-2-17(15-23)3-5-18/h2-9,14,16H,10-13H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 385.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112866957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).