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

C27H35N5O4S — CID 50943755

IUPACethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C27H35N5O4S/c1-3-36-26(33)19-7-9-20(10-8-19)29-27-28-15-11-25(30-27)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)37(2,34)35/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,29,30)
InChIKeyDICUPAQYEVZWMP-UHFFFAOYSA-N
MW525.68 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 50943755) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID50943755
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Nameethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C27H35N5O4S/c1-3-36-26(33)19-7-9-20(10-8-19)29-27-28-15-11-25(30-27)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)37(2,34)35/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,29,30)
InChIKeyDICUPAQYEVZWMP-UHFFFAOYSA-N
XLogP3.97
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 50943755) is ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is DICUPAQYEVZWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-3-36-26(33)19-7-9-20(10-8-19)29-27-28-15-11-25(30-27)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)37(2,34)35/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 50943755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).