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

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

2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile (PubChem CID 67140110) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name	2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile
PubChem CID	67140110
Molecular Formula	C26H31N5O2
Molecular Weight	445.57 g/mol
Exact Mass	445.25
IUPAC Name	2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile
SMILES	[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N(C)C)c(OCC#N)c(C(C)(C)C)c1
InChI	InChI=1S/C26H31N5O2/c1-26(2,3)19-12-18(13-21(30(4)5)24(19)33-11-10-27)22(32)15-31-14-17-8-9-20(16-6-7-16)29-23(17)25(31)28/h8-9,12-13,16,28H,6-7,11,14-15H2,1-5H3/b28-25-
InChIKey	OJCYJYNBEMFISZ-FVDSYPCUSA-N
XLogP	4.25
TPSA	93.31 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?

The IUPAC name of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile (CID 67140110) is 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?

The canonical SMILES for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N(C)C)c(OCC#N)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?

The InChIKey is OJCYJYNBEMFISZ-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)19-12-18(13-21(30(4)5)24(19)33-11-10-27)22(32)15-31-14-17-8-9-20(16-6-7-16)29-23(17)25(31)28/h8-9,12-13,16,28H,6-7,11,14-15H2,1-5H3/b28-25-.

What are the key properties of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile?

2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile has a molecular weight of 445.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile is sourced from PubChem (CID 67140110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).