8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid

C25H31N5O5S — CID 69208022

IUPAC8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)NS(=O)(=O)CCc1ccc(Nc2ncc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C25H31N5O5S/c1-16(2)29-36(34,35)13-12-17-8-10-18(11-9-17)27-25-26-14-20-22(31)21(24(32)33)15-30(23(20)28-25)19-6-4-3-5-7-19/h8-11,14-16,19,29H,3-7,12-13H2,1-2H3,(H,32,33)(H,26,27,28)
InChIKeyLOQMDDYACVYDJR-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.61
Rot. Bonds9

About 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid

8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69208022) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID69208022
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)NS(=O)(=O)CCc1ccc(Nc2ncc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C25H31N5O5S/c1-16(2)29-36(34,35)13-12-17-8-10-18(11-9-17)27-25-26-14-20-22(31)21(24(32)33)15-30(23(20)28-25)19-6-4-3-5-7-19/h8-11,14-16,19,29H,3-7,12-13H2,1-2H3,(H,32,33)(H,26,27,28)
InChIKeyLOQMDDYACVYDJR-UHFFFAOYSA-N
XLogP3.61
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 69208022) is 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid is CC(C)NS(=O)(=O)CCc1ccc(Nc2ncc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3n2)cc1.
What is the InChIKey of 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LOQMDDYACVYDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-16(2)29-36(34,35)13-12-17-8-10-18(11-9-17)27-25-26-14-20-22(31)21(24(32)33)15-30(23(20)28-25)19-6-4-3-5-7-19/h8-11,14-16,19,29H,3-7,12-13H2,1-2H3,(H,32,33)(H,26,27,28).
What are the key properties of 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 513.62 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69208022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).