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

C15H17ClFN5O2S — CID 163290509

IUPACN-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCNCC2)n1
InChIInChI=1S/C15H17ClFN5O2S/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)
InChIKeyMQYAKSGFVTXHGG-UHFFFAOYSA-N
MW385.85 g/mol
LogP1.83
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine (PubChem CID 163290509) has the molecular formula C15H17ClFN5O2S and a molecular weight of 385.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine
PubChem CID163290509
Molecular FormulaC15H17ClFN5O2S
Molecular Weight385.85 g/mol
Exact Mass385.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCNCC2)n1
InChIInChI=1S/C15H17ClFN5O2S/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)
InChIKeyMQYAKSGFVTXHGG-UHFFFAOYSA-N
XLogP1.83
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 51.83
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?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine (CID 163290509) is N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine is CS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCNCC2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine?
The InChIKey is MQYAKSGFVTXHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O2S/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).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine has a molecular weight of 385.85 g/mol, XLogP of 1.83, 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 is sourced from PubChem (CID 163290509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).