2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile

C24H23N7S — CID 46703612

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(SCc3nc4ccccc4[nH]3)nc(-c3ccccc3)c2C#N)CC1
InChIInChI=1S/C24H23N7S/c1-30-11-13-31(14-12-30)23-18(15-25)22(17-7-3-2-4-8-17)28-24(29-23)32-16-21-26-19-9-5-6-10-20(19)27-21/h2-10H,11-14,16H2,1H3,(H,26,27)
InChIKeyYWZXIJIZHIQWLW-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.94
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 46703612) has the molecular formula C24H23N7S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile
PubChem CID46703612
Molecular FormulaC24H23N7S
Molecular Weight441.56 g/mol
Exact Mass441.17
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(SCc3nc4ccccc4[nH]3)nc(-c3ccccc3)c2C#N)CC1
InChIInChI=1S/C24H23N7S/c1-30-11-13-31(14-12-30)23-18(15-25)22(17-7-3-2-4-8-17)28-24(29-23)32-16-21-26-19-9-5-6-10-20(19)27-21/h2-10H,11-14,16H2,1H3,(H,26,27)
InChIKeyYWZXIJIZHIQWLW-UHFFFAOYSA-N
XLogP3.94
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile 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

2-Benzyl-4-piperazin-1-yl-1H-benzimidazole
CID 45488131
2-Methyl-6-phenyl-4-pyrrolidinylpyrrolo[3,2-d]pyrimidine
CID 9882119
4-(3,6-Dihydro-2H-pyridin-1-yl)-2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10266238
2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine
CID 10596106
2-Methyl-4-piperidino-6-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10668485
6-(4-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10712643
2-Methyl-4-piperidin-1-yl-6-p-tolyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10736124
6-(3,4-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10737532
6-(3-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10783815
2-Methyl-4-piperidino-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
6-(3,5-Difluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 11793187
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 596156

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile (CID 46703612) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile is CN1CCN(c2nc(SCc3nc4ccccc4[nH]3)nc(-c3ccccc3)c2C#N)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is YWZXIJIZHIQWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S/c1-30-11-13-31(14-12-30)23-18(15-25)22(17-7-3-2-4-8-17)28-24(29-23)32-16-21-26-19-9-5-6-10-20(19)27-21/h2-10H,11-14,16H2,1H3,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46703612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).