ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C26H34N6O4S — CID 50943202

IUPACethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nccc(-n3ncc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C26H34N6O4S/c1-3-36-25(33)18-7-9-19(10-8-18)29-26-27-14-11-24(30-26)32-23-6-4-5-22(21(23)17-28-32)31-15-12-20(13-16-31)37(2,34)35/h4-6,11,14,17-20H,3,7-10,12-13,15-16H2,1-2H3,(H,27,29,30)
InChIKeyUQNQOFSEHBSJGK-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.36
Rot. Bonds7

About ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 50943202) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID50943202
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Nameethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nccc(-n3ncc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C26H34N6O4S/c1-3-36-25(33)18-7-9-19(10-8-18)29-26-27-14-11-24(30-26)32-23-6-4-5-22(21(23)17-28-32)31-15-12-20(13-16-31)37(2,34)35/h4-6,11,14,17-20H,3,7-10,12-13,15-16H2,1-2H3,(H,27,29,30)
InChIKeyUQNQOFSEHBSJGK-UHFFFAOYSA-N
XLogP3.36
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 50943202) is ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2nccc(-n3ncc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is UQNQOFSEHBSJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-3-36-25(33)18-7-9-19(10-8-18)29-26-27-14-11-24(30-26)32-23-6-4-5-22(21(23)17-28-32)31-15-12-20(13-16-31)37(2,34)35/h4-6,11,14,17-20H,3,7-10,12-13,15-16H2,1-2H3,(H,27,29,30).
What are the key properties of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 50943202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).