3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C25H30N8O2 — CID 135204418

IUPAC3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc3[nH]nc(N4CCNCC4)c23)cc1
InChIInChI=1S/C25H30N8O2/c1-15(28-22(34)23-29-24(32-35-23)25(2,3)4)16-5-7-17(8-6-16)18-9-10-27-20-19(18)21(31-30-20)33-13-11-26-12-14-33/h5-10,15,26H,11-14H2,1-4H3,(H,28,34)(H,27,30,31)
InChIKeyOYGJMNFUETWRTH-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.21
Rot. Bonds5

About 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 135204418) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID135204418
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc3[nH]nc(N4CCNCC4)c23)cc1
InChIInChI=1S/C25H30N8O2/c1-15(28-22(34)23-29-24(32-35-23)25(2,3)4)16-5-7-17(8-6-16)18-9-10-27-20-19(18)21(31-30-20)33-13-11-26-12-14-33/h5-10,15,26H,11-14H2,1-4H3,(H,28,34)(H,27,30,31)
InChIKeyOYGJMNFUETWRTH-UHFFFAOYSA-N
XLogP3.21
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 135204429
5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide
CID 160811139
3-tert-butyl-N-[1-[4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-5-carboxamide
CID 135205110
5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 135204645
3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166521838
3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 155288003
N-[(1R)-1-phenylethyl]-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 95103431
N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 135205096
1-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]imidazole-4-carboxamide
CID 95560131
5-tert-butyl-N-[(1S)-1-[4-[3-[[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 135204090
3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 169081286
3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 170165092

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 135204418) is 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is CC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc3[nH]nc(N4CCNCC4)c23)cc1.
What is the InChIKey of 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is OYGJMNFUETWRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-15(28-22(34)23-29-24(32-35-23)25(2,3)4)16-5-7-17(8-6-16)18-9-10-27-20-19(18)21(31-30-20)33-13-11-26-12-14-33/h5-10,15,26H,11-14H2,1-4H3,(H,28,34)(H,27,30,31).
What are the key properties of 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-[4-(3-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 135204418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).