2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

C15H16F3N5O2S — CID 163290531

IUPAC2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(N2CCNCC2)n1
InChIInChI=1S/C15H16F3N5O2S/c1-26(24,25)15-21-12(8-13(22-15)23-4-2-19-3-5-23)20-9-6-10(16)14(18)11(17)7-9/h6-8,19H,2-5H2,1H3,(H,20,21,22)
InChIKeyMXILXJHYRCMVAF-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.45
Rot. Bonds4

About 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (PubChem CID 163290531) has the molecular formula C15H16F3N5O2S and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
PubChem CID163290531
Molecular FormulaC15H16F3N5O2S
Molecular Weight387.39 g/mol
Exact Mass387.10
IUPAC Name2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(N2CCNCC2)n1
InChIInChI=1S/C15H16F3N5O2S/c1-26(24,25)15-21-12(8-13(22-15)23-4-2-19-3-5-23)20-9-6-10(16)14(18)11(17)7-9/h6-8,19H,2-5H2,1H3,(H,20,21,22)
InChIKeyMXILXJHYRCMVAF-UHFFFAOYSA-N
XLogP1.45
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylpiperazin-1-yl)-4-N-phenylpyrimidine-2,4-diamine
CID 16061839
N4-(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-N6-(4-piperidyl)pyrimidine-4,6-diamine
CID 163290502
N-(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-6-piperazin-1-yl-pyrimidin-4-amine
CID 163290509
2-methylsulfonyl-N6-(4-piperidyl)-N4-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 163290512
N4-(3-bromo-4-fluoro-phenyl)-2-methylsulfonyl-N6-(4-piperidyl)pyrimidine-4,6-diamine
CID 163290533
N-(3-bromo-4-fluoro-phenyl)-2-methylsulfonyl-6-piperazin-1-yl-pyrimidin-4-amine
CID 163290535
4-[4-(4-Fluorophenyl)-1-piperazinyl]-2-pyrimidinyl methyl sulfide
CID 901032
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride
CID 164612269
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
CID 164612270
4-N-(4-aminocyclohexyl)-6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
CID 164613391
N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride
CID 164620131
4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 164627060

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (CID 163290531) is 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is CS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(N2CCNCC2)n1.
What is the InChIKey of 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is MXILXJHYRCMVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2S/c1-26(24,25)15-21-12(8-13(22-15)23-4-2-19-3-5-23)20-9-6-10(16)14(18)11(17)7-9/h6-8,19H,2-5H2,1H3,(H,20,21,22).
What are the key properties of 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 387.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 163290531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).