4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile

C22H22N6O — CID 112863109

IUPAC4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cc(Nc3ccc(C#N)cc3)ncn2)CC1
InChIInChI=1S/C22H22N6O/c1-29-20-5-3-2-4-19(20)27-10-12-28(13-11-27)22-14-21(24-16-25-22)26-18-8-6-17(15-23)7-9-18/h2-9,14,16H,10-13H2,1H3,(H,24,25,26)
InChIKeyAHODYXPWLYENGT-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.43
Rot. Bonds5

About 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile

4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112863109) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112863109
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cc(Nc3ccc(C#N)cc3)ncn2)CC1
InChIInChI=1S/C22H22N6O/c1-29-20-5-3-2-4-19(20)27-10-12-28(13-11-27)22-14-21(24-16-25-22)26-18-8-6-17(15-23)7-9-18/h2-9,14,16H,10-13H2,1H3,(H,24,25,26)
InChIKeyAHODYXPWLYENGT-UHFFFAOYSA-N
XLogP3.43
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lexibulin
CID 11351021
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
Bisanilinopyrimidine, 6f
CID 70702137
4-Methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyridin-4-yl]benzonitrile
CID 71540619
6-[(2-Methoxy-4-phenyl-anilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472848
4-[[4-[4-[(E)-2-cyanovinyl]-2-methoxy-6-methyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 16723685
4-[[4-[2-chloro-4-[(E)-2-cyanovinyl]-6-methoxy-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 16723686
(4-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 11795011
N-(2-methoxyphenyl)quinazolin-4-amine
CID 714435
3-(5-Cyanopyrazin-2-yl)-1-[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]urea
CID 23646825
3-(5-Cyanopyrazin-2-yl)-1-{2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl}urea
CID 23646827
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)pyridin-2-amine
CID 49865599

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (CID 112863109) is 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is COc1ccccc1N1CCN(c2cc(Nc3ccc(C#N)cc3)ncn2)CC1.
What is the InChIKey of 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is AHODYXPWLYENGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-29-20-5-3-2-4-19(20)27-10-12-28(13-11-27)22-14-21(24-16-25-22)26-18-8-6-17(15-23)7-9-18/h2-9,14,16H,10-13H2,1H3,(H,24,25,26).
What are the key properties of 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112863109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).