N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride

C15H18Cl2FN5O2S — CID 164620131

IUPACN-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCNCC2)n1.Cl
InChIInChI=1S/C15H17ClFN5O2S.ClH/c1-25(23,24)15-20-13(19-10-2-3-12(17)11(16)8-10)9-14(21-15)22-6-4-18-5-7-22;/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21);1H
InChIKeyNOHVKURPTCGOBM-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.25
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride

N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride (PubChem CID 164620131) has the molecular formula C15H18Cl2FN5O2S and a molecular weight of 422.31 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride
PubChem CID164620131
Molecular FormulaC15H18Cl2FN5O2S
Molecular Weight422.31 g/mol
Exact Mass421.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCNCC2)n1.Cl
InChIInChI=1S/C15H17ClFN5O2S.ClH/c1-25(23,24)15-20-13(19-10-2-3-12(17)11(16)8-10)9-14(21-15)22-6-4-18-5-7-22;/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21);1H
InChIKeyNOHVKURPTCGOBM-UHFFFAOYSA-N
XLogP2.25
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride (CID 164620131) is N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride is CS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCNCC2)n1.Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride?
The InChIKey is NOHVKURPTCGOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O2S.ClH/c1-25(23,24)15-20-13(19-10-2-3-12(17)11(16)8-10)9-14(21-15)22-6-4-18-5-7-22;/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21);1H.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride?
N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride has a molecular weight of 422.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 164620131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).