2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one

C49H59BrIN9O5Si — CID 157335576

IUPAC2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one
SMILESBrc1cnc2[nH]ccc2n1.COc1ccc(-c2cnc3[nH]cc(C(=O)CC(C)(C)C)c3n2)cc1OC.COc1ccc(-c2cnc3c(n2)c(I)cn3[Si](C(C)C)(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C23H32IN3O2Si.C20H23N3O3.C6H4BrN3/c1-14(2)30(15(3)4,16(5)6)27-13-18(24)22-23(27)25-12-19(26-22)17-9-10-20(28-7)21(11-17)29-8;1-20(2,3)9-15(24)13-10-21-19-18(13)23-14(11-22-19)12-6-7-16(25-4)17(8-12)26-5;7-5-3-9-6-4(10-5)1-2-8-6/h9-16H,1-8H3;6-8,10-11H,9H2,1-5H3,(H,21,22);1-3H,(H,8,9)
InChIKeyBFULPSGRAULKGG-UHFFFAOYSA-N
MW1088.96 g/mol
LogP12.73
Rot. Bonds12

About 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one

2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one (PubChem CID 157335576) has the molecular formula C49H59BrIN9O5Si and a molecular weight of 1088.96 g/mol. Its IUPAC name is 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one
PubChem CID157335576
Molecular FormulaC49H59BrIN9O5Si
Molecular Weight1088.96 g/mol
Exact Mass1087.26
IUPAC Name2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one
SMILESBrc1cnc2[nH]ccc2n1.COc1ccc(-c2cnc3[nH]cc(C(=O)CC(C)(C)C)c3n2)cc1OC.COc1ccc(-c2cnc3c(n2)c(I)cn3[Si](C(C)C)(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C23H32IN3O2Si.C20H23N3O3.C6H4BrN3/c1-14(2)30(15(3)4,16(5)6)27-13-18(24)22-23(27)25-12-19(26-22)17-9-10-20(28-7)21(11-17)29-8;1-20(2,3)9-15(24)13-10-21-19-18(13)23-14(11-22-19)12-6-7-16(25-4)17(8-12)26-5;7-5-3-9-6-4(10-5)1-2-8-6/h9-16H,1-8H3;6-8,10-11H,9H2,1-5H3,(H,21,22);1-3H,(H,8,9)
InChIKeyBFULPSGRAULKGG-UHFFFAOYSA-N
XLogP12.73
TPSA167.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.96
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-methylpentan-2-one
CID 91177029
3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 68636684
2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59541022
7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine;methane;N-methoxy-N,1-dimethylcyclopropane-1-carboxamide;(1-methylcyclopropyl)-[5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]methanone;(1-methylcyclopropyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 159987125
4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile
CID 59540786
2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile
CID 59540751
4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid
CID 59541073
2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one
CID 158598247
[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate
CID 67371127
5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile
CID 72943813
4-N-[(2S)-butan-2-yl]-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine
CID 11164068
tert-butyl 3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidine-1-carboxylate
CID 67345923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one (CID 157335576) is 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one is Brc1cnc2[nH]ccc2n1.COc1ccc(-c2cnc3[nH]cc(C(=O)CC(C)(C)C)c3n2)cc1OC.COc1ccc(-c2cnc3c(n2)c(I)cn3[Si](C(C)C)(C(C)C)C(C)C)cc1OC.
What is the InChIKey of 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
The InChIKey is BFULPSGRAULKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32IN3O2Si.C20H23N3O3.C6H4BrN3/c1-14(2)30(15(3)4,16(5)6)27-13-18(24)22-23(27)25-12-19(26-22)17-9-10-20(28-7)21(11-17)29-8;1-20(2,3)9-15(24)13-10-21-19-18(13)23-14(11-22-19)12-6-7-16(25-4)17(8-12)26-5;7-5-3-9-6-4(10-5)1-2-8-6/h9-16H,1-8H3;6-8,10-11H,9H2,1-5H3,(H,21,22);1-3H,(H,8,9).
What are the key properties of 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one has a molecular weight of 1088.96 g/mol, XLogP of 12.73, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5H-pyrrolo[2,3-b]pyrazine;[2-(3,4-dimethoxyphenyl)-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 157335576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).