4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C22H28F3N7OS — CID 122333728

IUPAC4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C22H28F3N7OS/c1-16-15-19(30-9-7-29(2)8-10-30)28-20(26-16)31-11-13-32(14-12-31)21(33)27-17-3-5-18(6-4-17)34-22(23,24)25/h3-6,15H,7-14H2,1-2H3,(H,27,33)
InChIKeyFJHCRSGTEOTRHR-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.50
Rot. Bonds4

About 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 122333728) has the molecular formula C22H28F3N7OS and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID122333728
Molecular FormulaC22H28F3N7OS
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C22H28F3N7OS/c1-16-15-19(30-9-7-29(2)8-10-30)28-20(26-16)31-11-13-32(14-12-31)21(33)27-17-3-5-18(6-4-17)34-22(23,24)25/h3-6,15H,7-14H2,1-2H3,(H,27,33)
InChIKeyFJHCRSGTEOTRHR-UHFFFAOYSA-N
XLogP3.50
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]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

4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122351650
N-(3,4-difluorophenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122332977
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944722
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 53047696
N-(3,4-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032039
4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 56699933
N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 47001920
4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3857682
N-(2,6-difluorophenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122339434
4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3497239
N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747897

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 122333728) is 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is FJHCRSGTEOTRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7OS/c1-16-15-19(30-9-7-29(2)8-10-30)28-20(26-16)31-11-13-32(14-12-31)21(33)27-17-3-5-18(6-4-17)34-22(23,24)25/h3-6,15H,7-14H2,1-2H3,(H,27,33).
What are the key properties of 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122333728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).