4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline

C23H24N4O3 — CID 67489922

IUPAC4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline
SMILESCOC[C@H](C)Oc1cc(OCc2ccc(N)cc2)cc(-c2nc3ncccc3[nH]2)c1
InChIInChI=1S/C23H24N4O3/c1-15(13-28-2)30-20-11-17(22-26-21-4-3-9-25-23(21)27-22)10-19(12-20)29-14-16-5-7-18(24)8-6-16/h3-12,15H,13-14,24H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyHXNFXLDHYFBWQU-HNNXBMFYSA-N
MW404.47 g/mol
LogP4.20
Rot. Bonds8

About 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline

4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline (PubChem CID 67489922) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline
PubChem CID67489922
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline
SMILESCOC[C@H](C)Oc1cc(OCc2ccc(N)cc2)cc(-c2nc3ncccc3[nH]2)c1
InChIInChI=1S/C23H24N4O3/c1-15(13-28-2)30-20-11-17(22-26-21-4-3-9-25-23(21)27-22)10-19(12-20)29-14-16-5-7-18(24)8-6-16/h3-12,15H,13-14,24H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyHXNFXLDHYFBWQU-HNNXBMFYSA-N
XLogP4.20
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline 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-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline?
The IUPAC name of 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline (CID 67489922) is 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline.
What is the SMILES notation for 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline?
The canonical SMILES for 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline is COC[C@H](C)Oc1cc(OCc2ccc(N)cc2)cc(-c2nc3ncccc3[nH]2)c1.
What is the InChIKey of 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline?
The InChIKey is HXNFXLDHYFBWQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15(13-28-2)30-20-11-17(22-26-21-4-3-9-25-23(21)27-22)10-19(12-20)29-14-16-5-7-18(24)8-6-16/h3-12,15H,13-14,24H2,1-2H3,(H,25,26,27)/t15-/m0/s1.
What are the key properties of 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline?
4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline has a molecular weight of 404.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]methyl]aniline is sourced from PubChem (CID 67489922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).