[2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide

C24H31BrN4O6S — CID 23107026

IUPAC[2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OS(C)(=O)=O)c(CCCC)c1
InChIInChI=1S/C24H30N4O6S.BrH/c1-5-7-8-16-11-15(9-10-19(16)34-35(4,31)32)18(29)14-28-13-17-12-20(33-6-2)22(24(30)26-3)27-21(17)23(28)25;/h9-12,25H,5-8,13-14H2,1-4H3,(H,26,30);1H/b25-23-;
InChIKeyHQEUDLJVHQQKOF-ADYMNVQMSA-N
MW583.51 g/mol
LogP3.12
Rot. Bonds11

About [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide

[2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide (PubChem CID 23107026) has the molecular formula C24H31BrN4O6S and a molecular weight of 583.51 g/mol. Its IUPAC name is [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide.

Molecular Properties

Compound Name[2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide
PubChem CID23107026
Molecular FormulaC24H31BrN4O6S
Molecular Weight583.51 g/mol
Exact Mass582.11
IUPAC Name[2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OS(C)(=O)=O)c(CCCC)c1
InChIInChI=1S/C24H30N4O6S.BrH/c1-5-7-8-16-11-15(9-10-19(16)34-35(4,31)32)18(29)14-28-13-17-12-20(33-6-2)22(24(30)26-3)27-21(17)23(28)25;/h9-12,25H,5-8,13-14H2,1-4H3,(H,26,30);1H/b25-23-;
InChIKeyHQEUDLJVHQQKOF-ADYMNVQMSA-N
XLogP3.12
TPSA138.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide
CID 87284050
6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
CID 173049163
4-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]butanoic acid
CID 67139869
2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
CID 69460421
2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
CID 69460422
6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
CID 67138123
6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
CID 87284754
6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
CID 69458787
4-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[methyl(propyl)amino]phenoxy]butanoic acid
CID 67138919
4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid
CID 67137580
6-[2-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69461571
2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67138306

Frequently Asked Questions

What is the IUPAC name of [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide?
The IUPAC name of [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide (CID 23107026) is [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide.
What is the SMILES notation for [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide?
The canonical SMILES for [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide is Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OS(C)(=O)=O)c(CCCC)c1.
What is the InChIKey of [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide?
The InChIKey is HQEUDLJVHQQKOF-ADYMNVQMSA-N. The full InChI is InChI=1S/C24H30N4O6S.BrH/c1-5-7-8-16-11-15(9-10-19(16)34-35(4,31)32)18(29)14-28-13-17-12-20(33-6-2)22(24(30)26-3)27-21(17)23(28)25;/h9-12,25H,5-8,13-14H2,1-4H3,(H,26,30);1H/b25-23-;.
What are the key properties of [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide?
[2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide has a molecular weight of 583.51 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide is sourced from PubChem (CID 23107026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).