N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

C24H31N5O4S — CID 59743420

IUPACN-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nccc(-n3ccc4c(COCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C24H31N5O4S/c1-17(30)26-19-6-8-20(9-7-19)27-24-25-12-10-23(28-24)29-13-11-21-18(4-3-5-22(21)29)16-33-14-15-34(2,31)32/h3-5,10-13,19-20H,6-9,14-16H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyRWFNVGDDNCNBSG-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.84
Rot. Bonds9

About N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 59743420) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID59743420
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nccc(-n3ccc4c(COCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C24H31N5O4S/c1-17(30)26-19-6-8-20(9-7-19)27-24-25-12-10-23(28-24)29-13-11-21-18(4-3-5-22(21)29)16-33-14-15-34(2,31)32/h3-5,10-13,19-20H,6-9,14-16H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyRWFNVGDDNCNBSG-UHFFFAOYSA-N
XLogP2.84
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 59743420) is N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nccc(-n3ccc4c(COCCS(C)(=O)=O)cccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is RWFNVGDDNCNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-17(30)26-19-6-8-20(9-7-19)27-24-25-12-10-23(28-24)29-13-11-21-18(4-3-5-22(21)29)16-33-14-15-34(2,31)32/h3-5,10-13,19-20H,6-9,14-16H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 485.61 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 59743420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).