[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H28F2N6OS — CID 122341087

IUPAC[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3ccccc3SC(F)F)CC2)n1
InChIInChI=1S/C22H28F2N6OS/c1-16-25-19(28-9-7-27(2)8-10-28)15-20(26-16)29-11-13-30(14-12-29)21(31)17-5-3-4-6-18(17)32-22(23)24/h3-6,15,22H,7-14H2,1-2H3
InChIKeyBZLZUEGXYBHHSZ-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.81
Rot. Bonds5

About [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122341087) has the molecular formula C22H28F2N6OS and a molecular weight of 462.57 g/mol. Its IUPAC name is [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122341087
Molecular FormulaC22H28F2N6OS
Molecular Weight462.57 g/mol
Exact Mass462.20
IUPAC Name[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3ccccc3SC(F)F)CC2)n1
InChIInChI=1S/C22H28F2N6OS/c1-16-25-19(28-9-7-27(2)8-10-28)15-20(26-16)29-11-13-30(14-12-29)21(31)17-5-3-4-6-18(17)32-22(23)24/h3-6,15,22H,7-14H2,1-2H3
InChIKeyBZLZUEGXYBHHSZ-UHFFFAOYSA-N
XLogP2.81
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341241
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702820
[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336714
[2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367040
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109366887
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 122340982
[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337268
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122341062
(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
2-methyl-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122340964
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122341007
(4-methylpiperazin-1-yl)-[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109367054

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122341087) is [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3ccccc3SC(F)F)CC2)n1.
What is the InChIKey of [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is BZLZUEGXYBHHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6OS/c1-16-25-19(28-9-7-27(2)8-10-28)15-20(26-16)29-11-13-30(14-12-29)21(31)17-5-3-4-6-18(17)32-22(23)24/h3-6,15,22H,7-14H2,1-2H3.
What are the key properties of [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 462.57 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122341087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).