4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine

C22H27N5O3S — CID 146502697

IUPAC4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine
SMILESCCS(=O)(=O)c1ccc(-n2cc(-c3ncncc3OCC3CCC(N)CC3)cn2)cc1
InChIInChI=1S/C22H27N5O3S/c1-2-31(28,29)20-9-7-19(8-10-20)27-13-17(11-26-27)22-21(12-24-15-25-22)30-14-16-3-5-18(23)6-4-16/h7-13,15-16,18H,2-6,14,23H2,1H3
InChIKeyDXFZFBWIWYGVGR-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.02
Rot. Bonds7

About 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine

4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine (PubChem CID 146502697) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine
PubChem CID146502697
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine
SMILESCCS(=O)(=O)c1ccc(-n2cc(-c3ncncc3OCC3CCC(N)CC3)cn2)cc1
InChIInChI=1S/C22H27N5O3S/c1-2-31(28,29)20-9-7-19(8-10-20)27-13-17(11-26-27)22-21(12-24-15-25-22)30-14-16-3-5-18(23)6-4-16/h7-13,15-16,18H,2-6,14,23H2,1H3
InChIKeyDXFZFBWIWYGVGR-UHFFFAOYSA-N
XLogP3.02
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine?
The IUPAC name of 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine (CID 146502697) is 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine is CCS(=O)(=O)c1ccc(-n2cc(-c3ncncc3OCC3CCC(N)CC3)cn2)cc1.
What is the InChIKey of 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine?
The InChIKey is DXFZFBWIWYGVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-2-31(28,29)20-9-7-19(8-10-20)27-13-17(11-26-27)22-21(12-24-15-25-22)30-14-16-3-5-18(23)6-4-16/h7-13,15-16,18H,2-6,14,23H2,1H3.
What are the key properties of 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine?
4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine has a molecular weight of 441.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine is sourced from PubChem (CID 146502697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).