3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide

C23H33N7O3 — CID 67220794

IUPAC3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide
SMILESCCNC(=O)C1(C(=O)NCC)CC(c2cnc3c(cnn3CC)c2NC2CCCCC2)=NO1
InChIInChI=1S/C23H33N7O3/c1-4-24-21(31)23(22(32)25-5-2)12-18(29-33-23)16-13-26-20-17(14-27-30(20)6-3)19(16)28-15-10-8-7-9-11-15/h13-15H,4-12H2,1-3H3,(H,24,31)(H,25,32)(H,26,28)
InChIKeyQIMBZBQBOAPSLT-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.33
Rot. Bonds8

About 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide

3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide (PubChem CID 67220794) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide
PubChem CID67220794
Molecular FormulaC23H33N7O3
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Name3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide
SMILESCCNC(=O)C1(C(=O)NCC)CC(c2cnc3c(cnn3CC)c2NC2CCCCC2)=NO1
InChIInChI=1S/C23H33N7O3/c1-4-24-21(31)23(22(32)25-5-2)12-18(29-33-23)16-13-26-20-17(14-27-30(20)6-3)19(16)28-15-10-8-7-9-11-15/h13-15H,4-12H2,1-3H3,(H,24,31)(H,25,32)(H,26,28)
InChIKeyQIMBZBQBOAPSLT-UHFFFAOYSA-N
XLogP2.33
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide
CID 67220220
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxamide
CID 66732619
N-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732523
N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide
CID 66732925
4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 25071971
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 86647605
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-8-amine
CID 66732731
methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
CID 67046022
7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylic acid
CID 66733084
4-[[1-ethyl-5-[2-(ethylcarbamoyl)-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732604
4-[[1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 66732777
7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxamide
CID 25106757

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide?
The IUPAC name of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide (CID 67220794) is 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide.
What is the SMILES notation for 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide?
The canonical SMILES for 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide is CCNC(=O)C1(C(=O)NCC)CC(c2cnc3c(cnn3CC)c2NC2CCCCC2)=NO1.
What is the InChIKey of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide?
The InChIKey is QIMBZBQBOAPSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3/c1-4-24-21(31)23(22(32)25-5-2)12-18(29-33-23)16-13-26-20-17(14-27-30(20)6-3)19(16)28-15-10-8-7-9-11-15/h13-15H,4-12H2,1-3H3,(H,24,31)(H,25,32)(H,26,28).
What are the key properties of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide?
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-diethyl-4H-1,2-oxazole-5,5-dicarboxamide is sourced from PubChem (CID 67220794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).