[2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate

C24H29N5O5S — CID 171731063

IUPAC[2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3C(=O)c2ccccc2OC(C)=O)CC1
InChIInChI=1S/C24H29N5O5S/c1-16(30)34-21-7-5-4-6-19(21)24(31)29-13-12-20-22(26-15-27-23(20)29)28(3)18-10-8-17(9-11-18)14-35(32,33)25-2/h4-7,12-13,15,17-18,25H,8-11,14H2,1-3H3
InChIKeyBNHVODCHFHYIFT-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.59
Rot. Bonds7

About [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate

[2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate (PubChem CID 171731063) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate
PubChem CID171731063
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name[2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3C(=O)c2ccccc2OC(C)=O)CC1
InChIInChI=1S/C24H29N5O5S/c1-16(30)34-21-7-5-4-6-19(21)24(31)29-13-12-20-22(26-15-27-23(20)29)28(3)18-10-8-17(9-11-18)14-35(32,33)25-2/h4-7,12-13,15,17-18,25H,8-11,14H2,1-3H3
InChIKeyBNHVODCHFHYIFT-UHFFFAOYSA-N
XLogP2.59
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2-acetyloxybenzoate
CID 171731032
N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67074549
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate
CID 155042165
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53251158
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168
3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 166484471
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210
potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
CID 161422189

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate?
The IUPAC name of [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate (CID 171731063) is [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate.
What is the SMILES notation for [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate?
The canonical SMILES for [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate is CNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3C(=O)c2ccccc2OC(C)=O)CC1.
What is the InChIKey of [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate?
The InChIKey is BNHVODCHFHYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-16(30)34-21-7-5-4-6-19(21)24(31)29-13-12-20-22(26-15-27-23(20)29)28(3)18-10-8-17(9-11-18)14-35(32,33)25-2/h4-7,12-13,15,17-18,25H,8-11,14H2,1-3H3.
What are the key properties of [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate?
[2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate has a molecular weight of 499.59 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate is sourced from PubChem (CID 171731063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).