2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile

C23H26N4O2 — CID 67136924

IUPAC2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C23H26N4O2/c1-5-17-8-6-16-13-27(22(25)21(16)26-17)14-19(28)15-7-9-20(29-11-10-24)18(12-15)23(2,3)4/h6-9,12,25H,5,11,13-14H2,1-4H3/b25-22-
InChIKeyXQFSMHZHOXOBCX-LVWGJNHUSA-N
MW390.49 g/mol
LogP3.87
Rot. Bonds6

About 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile

2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile (PubChem CID 67136924) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 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]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile
PubChem CID67136924
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C23H26N4O2/c1-5-17-8-6-16-13-27(22(25)21(16)26-17)14-19(28)15-7-9-20(29-11-10-24)18(12-15)23(2,3)4/h6-9,12,25H,5,11,13-14H2,1-4H3/b25-22-
InChIKeyXQFSMHZHOXOBCX-LVWGJNHUSA-N
XLogP3.87
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]phenoxy]acetonitrile?
The IUPAC name of 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile (CID 67136924) is 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile.
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]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile is [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(OCC#N)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]phenoxy]acetonitrile?
The InChIKey is XQFSMHZHOXOBCX-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-5-17-8-6-16-13-27(22(25)21(16)26-17)14-19(28)15-7-9-20(29-11-10-24)18(12-15)23(2,3)4/h6-9,12,25H,5,11,13-14H2,1-4H3/b25-22-.
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]phenoxy]acetonitrile?
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile has a molecular weight of 390.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 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]phenoxy]acetonitrile is sourced from PubChem (CID 67136924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).