4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide

C21H28N6OS — CID 53047696

IUPAC4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C21H28N6OS/c1-16-14-19(24-20(22-16)26-8-3-4-9-26)25-10-12-27(13-11-25)21(28)23-17-6-5-7-18(15-17)29-2/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,23,28)
InChIKeyGVYJCYCIWFQGMN-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.46
Rot. Bonds4

About 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide

4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 53047696) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID53047696
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C21H28N6OS/c1-16-14-19(24-20(22-16)26-8-3-4-9-26)25-10-12-27(13-11-25)21(28)23-17-6-5-7-18(15-17)29-2/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,23,28)
InChIKeyGVYJCYCIWFQGMN-UHFFFAOYSA-N
XLogP3.46
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide 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

N-(3-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 22585362
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944722
N-(3,4-difluorophenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122332977
N-(2,6-difluorophenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122339434
N-(3,4-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032039
N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50944903
N-(2-fluorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921706
N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50947814
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122339806
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122333220
N-(2,4-dimethylphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032031

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide (CID 53047696) is 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide is CSc1cccc(NC(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)c1.
What is the InChIKey of 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is GVYJCYCIWFQGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-16-14-19(24-20(22-16)26-8-3-4-9-26)25-10-12-27(13-11-25)21(28)23-17-6-5-7-18(15-17)29-2/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,23,28).
What are the key properties of 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 53047696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).