[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate

C25H31N5O6S — CID 171731032

IUPAC[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC(=O)c2ccccc2OC(C)=O)CC1
InChIInChI=1S/C25H31N5O6S/c1-17(31)36-22-7-5-4-6-20(22)25(32)35-16-30-13-12-21-23(27-15-28-24(21)30)29(3)19-10-8-18(9-11-19)14-37(33,34)26-2/h4-7,12-13,15,18-19,26H,8-11,14,16H2,1-3H3
InChIKeyKBOSWUDLWXJXFU-UHFFFAOYSA-N
MW529.62 g/mol
LogP2.72
Rot. Bonds9

About [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate

[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate (PubChem CID 171731032) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate
PubChem CID171731032
Molecular FormulaC25H31N5O6S
Molecular Weight529.62 g/mol
Exact Mass529.20
IUPAC Name[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC(=O)c2ccccc2OC(C)=O)CC1
InChIInChI=1S/C25H31N5O6S/c1-17(31)36-22-7-5-4-6-20(22)25(32)35-16-30-13-12-21-23(27-15-28-24(21)30)29(3)19-10-8-18(9-11-19)14-37(33,34)26-2/h4-7,12-13,15,18-19,26H,8-11,14,16H2,1-3H3
InChIKeyKBOSWUDLWXJXFU-UHFFFAOYSA-N
XLogP2.72
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?
The IUPAC name of [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate (CID 171731032) is [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate.
What is the SMILES notation for [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?
The canonical SMILES for [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate is CNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC(=O)c2ccccc2OC(C)=O)CC1.
What is the InChIKey of [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?
The InChIKey is KBOSWUDLWXJXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-17(31)36-22-7-5-4-6-20(22)25(32)35-16-30-13-12-21-23(27-15-28-24(21)30)29(3)19-10-8-18(9-11-19)14-37(33,34)26-2/h4-7,12-13,15,18-19,26H,8-11,14,16H2,1-3H3.
What are the key properties of [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate?
[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate has a molecular weight of 529.62 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate is sourced from PubChem (CID 171731032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).