tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate

C25H32N6O5S — CID 58010248

IUPACtert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)cnc32)cc1
InChIInChI=1S/C25H32N6O5S/c1-16-5-11-19(12-6-16)37(34,35)31-14-13-20-22(31)26-15-21(28-20)29-30-23(32)17-7-9-18(10-8-17)27-24(33)36-25(2,3)4/h5-6,11-15,17-18H,7-10H2,1-4H3,(H,27,33)(H,28,29)(H,30,32)
InChIKeySFFCRLOLGCGQHQ-UHFFFAOYSA-N
MW528.64 g/mol
LogP3.50
Rot. Bonds6

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

tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate (PubChem CID 58010248) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate
PubChem CID58010248
Molecular FormulaC25H32N6O5S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Nametert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)cnc32)cc1
InChIInChI=1S/C25H32N6O5S/c1-16-5-11-19(12-6-16)37(34,35)31-14-13-20-22(31)26-15-21(28-20)29-30-23(32)17-7-9-18(10-8-17)27-24(33)36-25(2,3)4/h5-6,11-15,17-18H,7-10H2,1-4H3,(H,27,33)(H,28,29)(H,30,32)
InChIKeySFFCRLOLGCGQHQ-UHFFFAOYSA-N
XLogP3.50
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate (CID 58010248) is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)cnc32)cc1.
What is the InChIKey of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate?
The InChIKey is SFFCRLOLGCGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5S/c1-16-5-11-19(12-6-16)37(34,35)31-14-13-20-22(31)26-15-21(28-20)29-30-23(32)17-7-9-18(10-8-17)27-24(33)36-25(2,3)4/h5-6,11-15,17-18H,7-10H2,1-4H3,(H,27,33)(H,28,29)(H,30,32).
What are the key properties of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate has a molecular weight of 528.64 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 58010248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).