6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine

C23H34N8O2S — CID 126962033

IUPAC6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3C3CNNC3)CC2)cc1
InChIInChI=1S/C23H34N8O2S/c1-34(32,33)19-5-3-17(4-6-19)20(15-29-7-2-8-29)30-9-11-31(12-10-30)23-21(18-13-27-28-14-18)22(24)25-16-26-23/h3-6,16,18,20,27-28H,2,7-15H2,1H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyJGLOCCASORHMCP-FQEVSTJZSA-N
MW486.65 g/mol
LogP0.22
Rot. Bonds7

About 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine

6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine (PubChem CID 126962033) has the molecular formula C23H34N8O2S and a molecular weight of 486.65 g/mol. Its IUPAC name is 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine
PubChem CID126962033
Molecular FormulaC23H34N8O2S
Molecular Weight486.65 g/mol
Exact Mass486.25
IUPAC Name6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3C3CNNC3)CC2)cc1
InChIInChI=1S/C23H34N8O2S/c1-34(32,33)19-5-3-17(4-6-19)20(15-29-7-2-8-29)30-9-11-31(12-10-30)23-21(18-13-27-28-14-18)22(24)25-16-26-23/h3-6,16,18,20,27-28H,2,7-15H2,1H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyJGLOCCASORHMCP-FQEVSTJZSA-N
XLogP0.22
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine (CID 126962033) is 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine is CS(=O)(=O)c1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3C3CNNC3)CC2)cc1.
What is the InChIKey of 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine?
The InChIKey is JGLOCCASORHMCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N8O2S/c1-34(32,33)19-5-3-17(4-6-19)20(15-29-7-2-8-29)30-9-11-31(12-10-30)23-21(18-13-27-28-14-18)22(24)25-16-26-23/h3-6,16,18,20,27-28H,2,7-15H2,1H3,(H2,24,25,26)/t20-/m0/s1.
What are the key properties of 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine?
6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine has a molecular weight of 486.65 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1R)-2-(azetidin-1-yl)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-5-pyrazolidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 126962033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).