tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate

C22H25BrN4O2S — CID 71073773

IUPACtert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCSc1cnc2c(Br)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)[nH]c2n1
InChIInChI=1S/C22H25BrN4O2S/c1-21(2,3)29-20(28)27-22(10-5-11-22)14-8-6-13(7-9-14)17-16(23)18-19(26-17)25-15(30-4)12-24-18/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCJMIGZDAYJCNBF-UHFFFAOYSA-N
MW489.44 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate (PubChem CID 71073773) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate
PubChem CID71073773
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC Nametert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCSc1cnc2c(Br)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)[nH]c2n1
InChIInChI=1S/C22H25BrN4O2S/c1-21(2,3)29-20(28)27-22(10-5-11-22)14-8-6-13(7-9-14)17-16(23)18-19(26-17)25-15(30-4)12-24-18/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCJMIGZDAYJCNBF-UHFFFAOYSA-N
XLogP6.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate (CID 71073773) is tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate is CSc1cnc2c(Br)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)[nH]c2n1.
What is the InChIKey of tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is CJMIGZDAYJCNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c1-21(2,3)29-20(28)27-22(10-5-11-22)14-8-6-13(7-9-14)17-16(23)18-19(26-17)25-15(30-4)12-24-18/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 489.44 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(7-bromo-3-methylsulfanyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71073773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).