2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide

About 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide

2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide (PubChem CID 67137815) has the molecular formula C26H33BrN4O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide.

Molecular Properties

Compound Name	2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
PubChem CID	67137815
Molecular Formula	C26H33BrN4O5
Molecular Weight	561.48 g/mol
Exact Mass	560.16
IUPAC Name	2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
SMILES	Br.[H]/N=C1/c2nc(CO)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChI	InChI=1S/C26H32N4O5.BrH/c1-26(2,3)19-10-17(11-20(29-8-4-5-9-29)24(19)35-15-22(33)34)21(32)13-30-12-16-6-7-18(14-31)28-23(16)25(30)27;/h6-7,10-11,27,31H,4-5,8-9,12-15H2,1-3H3,(H,33,34);1H/b27-25-;
InChIKey	RFWXIWMXXSELAK-WZRSSYQVSA-N
XLogP	3.54
TPSA	127.05 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

The IUPAC name of 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide (CID 67137815) is 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

The canonical SMILES for 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide is Br.[H]/N=C1/c2nc(CO)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

The InChIKey is RFWXIWMXXSELAK-WZRSSYQVSA-N. The full InChI is InChI=1S/C26H32N4O5.BrH/c1-26(2,3)19-10-17(11-20(29-8-4-5-9-29)24(19)35-15-22(33)34)21(32)13-30-12-16-6-7-18(14-31)28-23(16)25(30)27;/h6-7,10-11,27,31H,4-5,8-9,12-15H2,1-3H3,(H,33,34);1H/b27-25-;.

What are the key properties of 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide has a molecular weight of 561.48 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-[2-(hydroxymethyl)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide is sourced from PubChem (CID 67137815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).