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

C22H23N7 — CID 112866956

IUPAC3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(c2ccc(Nc3cc(Nc4cccc(C#N)c4)ncn3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-28-9-11-29(12-10-28)20-7-5-18(6-8-20)26-21-14-22(25-16-24-21)27-19-4-2-3-17(13-19)15-23/h2-8,13-14,16H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyHRENHQGVXHVUDY-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.59
Rot. Bonds5

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

3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112866956) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112866956
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(c2ccc(Nc3cc(Nc4cccc(C#N)c4)ncn3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-28-9-11-29(12-10-28)20-7-5-18(6-8-20)26-21-14-22(25-16-24-21)27-19-4-2-3-17(13-19)15-23/h2-8,13-14,16H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyHRENHQGVXHVUDY-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

4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109345240
3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866899
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913
3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863108
3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881001
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112859815
3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112931813

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile (CID 112866956) is 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile is CN1CCN(c2ccc(Nc3cc(Nc4cccc(C#N)c4)ncn3)cc2)CC1.
What is the InChIKey of 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HRENHQGVXHVUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-28-9-11-29(12-10-28)20-7-5-18(6-8-20)26-21-14-22(25-16-24-21)27-19-4-2-3-17(13-19)15-23/h2-8,13-14,16H,9-12H2,1H3,(H2,24,25,26,27).
What are the key properties of 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile?
3-[[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 3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112866956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).