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

C18H21N5O3S — CID 143911890

IUPACtert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCc1ccc(S(=O)n2ccc3nc(N(N)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H21N5O3S/c1-12-5-7-13(8-6-12)27(25)22-10-9-14-16(22)20-11-15(21-14)23(19)17(24)26-18(2,3)4/h5-11H,19H2,1-4H3
InChIKeyUKDGMUXWTNWMDL-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.93
Rot. Bonds3

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

tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 143911890) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID143911890
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Nametert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCc1ccc(S(=O)n2ccc3nc(N(N)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H21N5O3S/c1-12-5-7-13(8-6-12)27(25)22-10-9-14-16(22)20-11-15(21-14)23(19)17(24)26-18(2,3)4/h5-11H,19H2,1-4H3
InChIKeyUKDGMUXWTNWMDL-UHFFFAOYSA-N
XLogP2.93
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine
CID 129131069
tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate
CID 70944299
3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440448
3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440095
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501
tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine
CID 171504442
tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
CID 151615155
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
CID 158374143
tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate
CID 174798281
4-bromo-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine
CID 143521455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 143911890) is tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is Cc1ccc(S(=O)n2ccc3nc(N(N)C(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is UKDGMUXWTNWMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-12-5-7-13(8-6-12)27(25)22-10-9-14-16(22)20-11-15(21-14)23(19)17(24)26-18(2,3)4/h5-11H,19H2,1-4H3.
What are the key properties of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 387.47 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 143911890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).