2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide

C23H29BrN4O3 — CID 67138978

IUPAC2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(NCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C23H28N4O3.BrH/c1-5-16-8-6-15-12-27(22(24)21(15)26-16)13-19(28)14-7-9-18(25-11-20(29)30)17(10-14)23(2,3)4;/h6-10,24-25H,5,11-13H2,1-4H3,(H,29,30);1H/b24-22-;
InChIKeyZKBYCYYDXFMBHG-WKKHQKTCSA-N
MW489.41 g/mol
LogP4.04
Rot. Bonds7

About 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide

2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide (PubChem CID 67138978) has the molecular formula C23H29BrN4O3 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide
PubChem CID67138978
Molecular FormulaC23H29BrN4O3
Molecular Weight489.41 g/mol
Exact Mass488.14
IUPAC Name2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(NCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C23H28N4O3.BrH/c1-5-16-8-6-15-12-27(22(24)21(15)26-16)13-19(28)14-7-9-18(25-11-20(29)30)17(10-14)23(2,3)4;/h6-10,24-25H,5,11-13H2,1-4H3,(H,29,30);1H/b24-22-;
InChIKeyZKBYCYYDXFMBHG-WKKHQKTCSA-N
XLogP4.04
TPSA106.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid
CID 67138944
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 22930041
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide
CID 87841959
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
CID 67137168
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide
CID 69460209
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid
CID 69458032
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile
CID 67136924
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid
CID 67139056
3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
CID 67138486
3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid
CID 67138305
3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
CID 69460836
N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide
CID 91233287

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide?
The IUPAC name of 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide (CID 67138978) is 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide is Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(NCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide?
The InChIKey is ZKBYCYYDXFMBHG-WKKHQKTCSA-N. The full InChI is InChI=1S/C23H28N4O3.BrH/c1-5-16-8-6-15-12-27(22(24)21(15)26-16)13-19(28)14-7-9-18(25-11-20(29)30)17(10-14)23(2,3)4;/h6-10,24-25H,5,11-13H2,1-4H3,(H,29,30);1H/b24-22-;.
What are the key properties of 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide?
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide has a molecular weight of 489.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide is sourced from PubChem (CID 67138978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).