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

C27H36N6O3S — CID 50943756

IUPACN-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCCNC(=O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C27H36N6O3S/c1-3-28-26(34)19-7-9-20(10-8-19)30-27-29-15-11-25(31-27)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)37(2,35)36/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyACBXKRVHJBHPEG-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.54
Rot. Bonds7

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

N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 50943756) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID50943756
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC NameN-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCCNC(=O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C27H36N6O3S/c1-3-28-26(34)19-7-9-20(10-8-19)30-27-29-15-11-25(31-27)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)37(2,35)36/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyACBXKRVHJBHPEG-UHFFFAOYSA-N
XLogP3.54
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 50943756) is N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CCNC(=O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is ACBXKRVHJBHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-3-28-26(34)19-7-9-20(10-8-19)30-27-29-15-11-25(31-27)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)37(2,35)36/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 50943756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).