1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide

C71H69N13O10S3 — CID 159789470

IUPAC1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(C(=O)C(C)(C)C)c3nc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cnc32)cc1.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)nc12
InChIInChI=1S/C31H29N5O6S2.C23H22N4O3S.C17H18N4O/c1-20(37)33-22-13-15-25(16-14-22)44(41,42)36-19-26(29(38)31(2,3)4)28-30(36)32-18-27(34-28)21-9-8-10-23(17-21)35-43(39,40)24-11-6-5-7-12-24;1-23(2,3)21(28)18-13-24-22-20(18)26-19(14-25-22)15-8-7-9-16(12-15)27-31(29,30)17-10-5-4-6-11-17;1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(18)7-10/h5-19,35H,1-4H3,(H,33,37);4-14,27H,1-3H3,(H,24,25);4-9H,18H2,1-3H3,(H,19,20)
InChIKeyNIJHJHKJVYSEQQ-UHFFFAOYSA-N
MW1360.61 g/mol
LogP13.41
Rot. Bonds15

About 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide

1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide (PubChem CID 159789470) has the molecular formula C71H69N13O10S3 and a molecular weight of 1360.61 g/mol. Its IUPAC name is 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide
PubChem CID159789470
Molecular FormulaC71H69N13O10S3
Molecular Weight1360.61 g/mol
Exact Mass1359.45
IUPAC Name1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(C(=O)C(C)(C)C)c3nc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cnc32)cc1.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)nc12
InChIInChI=1S/C31H29N5O6S2.C23H22N4O3S.C17H18N4O/c1-20(37)33-22-13-15-25(16-14-22)44(41,42)36-19-26(29(38)31(2,3)4)28-30(36)32-18-27(34-28)21-9-8-10-23(17-21)35-43(39,40)24-11-6-5-7-12-24;1-23(2,3)21(28)18-13-24-22-20(18)26-19(14-25-22)15-8-7-9-16(12-15)27-31(29,30)17-10-5-4-6-11-17;1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(18)7-10/h5-19,35H,1-4H3,(H,33,37);4-14,27H,1-3H3,(H,24,25);4-9H,18H2,1-3H3,(H,19,20)
InChIKeyNIJHJHKJVYSEQQ-UHFFFAOYSA-N
XLogP13.41
TPSA346.66 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001360.61
LogP ≤ 513.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-4-fluorobenzenesulfonamide
CID 44192693
1-[2-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 57829607
N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368777
4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide
CID 59540849
4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 59541079
N-[2,4-difluoro-3-[5-[5-(2-oxo-1H-pyridin-3-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 123405303
7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 173154182
1-[2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 44192251
4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]benzenesulfonamide
CID 44192409
N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]benzenesulfonamide
CID 44192494
N-[4-[[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1-methylindol-4-yl]sulfamoyl]phenyl]acetamide
CID 44192496
6-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]pyridine-3-sulfonamide
CID 44192594

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide (CID 159789470) is 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide is CC(=O)Nc1ccc(S(=O)(=O)n2cc(C(=O)C(C)(C)C)c3nc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cnc32)cc1.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)nc12.
What is the InChIKey of 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is NIJHJHKJVYSEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O6S2.C23H22N4O3S.C17H18N4O/c1-20(37)33-22-13-15-25(16-14-22)44(41,42)36-19-26(29(38)31(2,3)4)28-30(36)32-18-27(34-28)21-9-8-10-23(17-21)35-43(39,40)24-11-6-5-7-12-24;1-23(2,3)21(28)18-13-24-22-20(18)26-19(14-25-22)15-8-7-9-16(12-15)27-31(29,30)17-10-5-4-6-11-17;1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(18)7-10/h5-19,35H,1-4H3,(H,33,37);4-14,27H,1-3H3,(H,24,25);4-9H,18H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide?
1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 1360.61 g/mol, XLogP of 13.41, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;N-[4-[2-[3-(benzenesulfonamido)phenyl]-7-(2,2-dimethylpropanoyl)pyrrolo[2,3-b]pyrazin-5-yl]sulfonylphenyl]acetamide;N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 159789470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).