6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

C20H26N8O2S — CID 89442739

IUPAC6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(C(CN)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C20H26N8O2S/c1-31(29,30)16-4-2-14(3-5-16)17(10-21)27-6-8-28(9-7-27)20-18(15-11-25-26-12-15)19(22)23-13-24-20/h2-5,11-13,17H,6-10,21H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyAFLROXNDLUFCMR-UHFFFAOYSA-N
MW442.55 g/mol
LogP0.67
Rot. Bonds6

About 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 89442739) has the molecular formula C20H26N8O2S and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID89442739
Molecular FormulaC20H26N8O2S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Name6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(C(CN)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C20H26N8O2S/c1-31(29,30)16-4-2-14(3-5-16)17(10-21)27-6-8-28(9-7-27)20-18(15-11-25-26-12-15)19(22)23-13-24-20/h2-5,11-13,17H,6-10,21H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyAFLROXNDLUFCMR-UHFFFAOYSA-N
XLogP0.67
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 89442739) is 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is CS(=O)(=O)c1ccc(C(CN)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1.
What is the InChIKey of 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is AFLROXNDLUFCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2S/c1-31(29,30)16-4-2-14(3-5-16)17(10-21)27-6-8-28(9-7-27)20-18(15-11-25-26-12-15)19(22)23-13-24-20/h2-5,11-13,17H,6-10,21H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 442.55 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 89442739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).