ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate

C22H26N6O5S — CID 123820039

IUPACethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
SMILESCCOC(=O)NC1CCC(C(=O)NNc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)C1
InChIInChI=1S/C22H26N6O5S/c1-3-33-22(30)24-16-7-6-15(12-16)21(29)27-26-19-13-23-20-18(25-19)10-11-28(20)34(31,32)17-8-4-14(2)5-9-17/h4-5,8-11,13,15-16H,3,6-7,12H2,1-2H3,(H,24,30)(H,25,26)(H,27,29)
InChIKeyDODGFOBQAUUBJQ-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.33
Rot. Bonds7

About ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate

ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate (PubChem CID 123820039) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
PubChem CID123820039
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Nameethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
SMILESCCOC(=O)NC1CCC(C(=O)NNc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)C1
InChIInChI=1S/C22H26N6O5S/c1-3-33-22(30)24-16-7-6-15(12-16)21(29)27-26-19-13-23-20-18(25-19)10-11-28(20)34(31,32)17-8-4-14(2)5-9-17/h4-5,8-11,13,15-16H,3,6-7,12H2,1-2H3,(H,24,30)(H,25,26)(H,27,29)
InChIKeyDODGFOBQAUUBJQ-UHFFFAOYSA-N
XLogP2.33
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide
CID 69012439
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
tert-butyl N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 158454667
tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 161450966
7-methyl-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbohydrazide
CID 89440706
N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide
CID 118481206
[2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid
CID 67999519
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530
[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate
CID 175957452
cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one
CID 89440560
ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate
CID 58009912
[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 138595376

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate (CID 123820039) is ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate is CCOC(=O)NC1CCC(C(=O)NNc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)C1.
What is the InChIKey of ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?
The InChIKey is DODGFOBQAUUBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-3-33-22(30)24-16-7-6-15(12-16)21(29)27-26-19-13-23-20-18(25-19)10-11-28(20)34(31,32)17-8-4-14(2)5-9-17/h4-5,8-11,13,15-16H,3,6-7,12H2,1-2H3,(H,24,30)(H,25,26)(H,27,29).
What are the key properties of ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?
ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate has a molecular weight of 486.55 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 123820039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).