2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone

C22H29N7O3 — CID 10048838

IUPAC2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCCC4)no3)cnc21
InChIInChI=1S/C22H29N7O3/c1-2-29-21-16(14-24-29)20(25-15-6-10-31-11-7-15)17(13-23-21)22-26-18(27-32-22)12-19(30)28-8-4-3-5-9-28/h13-15H,2-12H2,1H3,(H,23,25)
InChIKeyGKWYHRDQRBFOLN-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.65
Rot. Bonds6

About 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone

2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone (PubChem CID 10048838) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone
PubChem CID10048838
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCCC4)no3)cnc21
InChIInChI=1S/C22H29N7O3/c1-2-29-21-16(14-24-29)20(25-15-6-10-31-11-7-15)17(13-23-21)22-26-18(27-32-22)12-19(30)28-8-4-3-5-9-28/h13-15H,2-12H2,1H3,(H,23,25)
InChIKeyGKWYHRDQRBFOLN-UHFFFAOYSA-N
XLogP2.65
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-ethyl-5-[3-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
CID 67535524
N-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
CID 10028249
4-[[1-ethyl-5-[3-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
CID 67535958
1-ethyl-N-(oxan-4-yl)-5-[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
CID 10386157
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
5-(chloromethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 67031384
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
1-ethyl-5-[5-(3-methyloxetan-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 10091416
1-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 10477562
1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine
CID 161002702
N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide
CID 67031357
1-ethyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69008589

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone (CID 10048838) is 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone is CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCCC4)no3)cnc21.
What is the InChIKey of 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is GKWYHRDQRBFOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-2-29-21-16(14-24-29)20(25-15-6-10-31-11-7-15)17(13-23-21)22-26-18(27-32-22)12-19(30)28-8-4-3-5-9-28/h13-15H,2-12H2,1H3,(H,23,25).
What are the key properties of 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone?
2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 439.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 10048838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).