ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate

C28H31N5O4 — CID 118638647

IUPACethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2ccnc3c2c(N[C@@H]2CCCNC2)nn3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31N5O4/c1-3-36-28(34)20-8-12-23(13-9-20)37-24-14-16-30-27-25(24)26(31-21-5-4-15-29-17-21)32-33(27)18-19-6-10-22(35-2)11-7-19/h6-14,16,21,29H,3-5,15,17-18H2,1-2H3,(H,31,32)/t21-/m1/s1
InChIKeyWNIZBDYATWZACX-OAQYLSRUSA-N
MW501.59 g/mol
LogP4.62
Rot. Bonds9

About ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate

ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate (PubChem CID 118638647) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate
PubChem CID118638647
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Nameethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2ccnc3c2c(N[C@@H]2CCCNC2)nn3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31N5O4/c1-3-36-28(34)20-8-12-23(13-9-20)37-24-14-16-30-27-25(24)26(31-21-5-4-15-29-17-21)32-33(27)18-19-6-10-22(35-2)11-7-19/h6-14,16,21,29H,3-5,15,17-18H2,1-2H3,(H,31,32)/t21-/m1/s1
InChIKeyWNIZBDYATWZACX-OAQYLSRUSA-N
XLogP4.62
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide
CID 118623480
4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623541
acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine
CID 159312688
2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide
CID 118623901
1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 118623965
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
4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;2,4-dimethylpyridine;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methyl-2-pyridinyl)benzamide;methyl 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate;methyl 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate;phosphoryl trichloride
CID 159926189
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118635892
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
CID 161286869
CID 161286869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate?
The IUPAC name of ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate (CID 118638647) is ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2ccnc3c2c(N[C@@H]2CCCNC2)nn3Cc2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate?
The InChIKey is WNIZBDYATWZACX-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-3-36-28(34)20-8-12-23(13-9-20)37-24-14-16-30-27-25(24)26(31-21-5-4-15-29-17-21)32-33(27)18-19-6-10-22(35-2)11-7-19/h6-14,16,21,29H,3-5,15,17-18H2,1-2H3,(H,31,32)/t21-/m1/s1.
What are the key properties of ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate?
ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate has a molecular weight of 501.59 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate is sourced from PubChem (CID 118638647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).