4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

C26H26N4O5 — CID 118623541

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(NC3CCOCC3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C26H26N4O5/c1-33-20-6-2-17(3-7-20)16-30-25-23(24(29-30)28-19-11-14-34-15-12-19)22(10-13-27-25)35-21-8-4-18(5-9-21)26(31)32/h2-10,13,19H,11-12,14-16H2,1H3,(H,28,29)(H,31,32)
InChIKeyXRNAHQYAMLWCAM-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.57
Rot. Bonds8

About 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 118623541) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
PubChem CID118623541
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(NC3CCOCC3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C26H26N4O5/c1-33-20-6-2-17(3-7-20)16-30-25-23(24(29-30)28-19-11-14-34-15-12-19)22(10-13-27-25)35-21-8-4-18(5-9-21)26(31)32/h2-10,13,19H,11-12,14-16H2,1H3,(H,28,29)(H,31,32)
InChIKeyXRNAHQYAMLWCAM-UHFFFAOYSA-N
XLogP4.57
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid with MolForge

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Related Compounds

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118638606
4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 158274327
ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate
CID 118638647
tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636006
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118635892
3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623720
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide
CID 118623480
tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118624123
4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623301
4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118624005
N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide
CID 118623910

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (CID 118623541) is 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is COc1ccc(Cn2nc(NC3CCOCC3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The InChIKey is XRNAHQYAMLWCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-33-20-6-2-17(3-7-20)16-30-25-23(24(29-30)28-19-11-14-34-15-12-19)22(10-13-27-25)35-21-8-4-18(5-9-21)26(31)32/h2-10,13,19H,11-12,14-16H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 474.52 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 118623541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).