4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide

C23H25N5O2 — CID 44568193

IUPAC4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide
SMILESN#Cc1ncc2cc(COc3ccc(C(N)=O)cc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C23H25N5O2/c24-13-21-26-14-18-12-19(15-30-20-8-6-17(7-9-20)22(25)29)28(23(18)27-21)11-10-16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,15H2,(H2,25,29)
InChIKeyNBJUMGLMSOHJOR-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.95
Rot. Bonds7

About 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide

4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide (PubChem CID 44568193) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide.

Molecular Properties

Compound Name4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide
PubChem CID44568193
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide
SMILESN#Cc1ncc2cc(COc3ccc(C(N)=O)cc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C23H25N5O2/c24-13-21-26-14-18-12-19(15-30-20-8-6-17(7-9-20)22(25)29)28(23(18)27-21)11-10-16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,15H2,(H2,25,29)
InChIKeyNBJUMGLMSOHJOR-UHFFFAOYSA-N
XLogP3.95
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide?
The IUPAC name of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide (CID 44568193) is 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide.
What is the SMILES notation for 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide?
The canonical SMILES for 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide is N#Cc1ncc2cc(COc3ccc(C(N)=O)cc3)n(CCC3CCCCC3)c2n1.
What is the InChIKey of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide?
The InChIKey is NBJUMGLMSOHJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-13-21-26-14-18-12-19(15-30-20-8-6-17(7-9-20)22(25)29)28(23(18)27-21)11-10-16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,15H2,(H2,25,29).
What are the key properties of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide?
4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide has a molecular weight of 403.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzamide is sourced from PubChem (CID 44568193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).