1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C16H21ClN6O — CID 120864543

IUPAC1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(C)Cn1ncc2cc(-c3nc(C4(N)CCC4)no3)cnc21.Cl
InChIInChI=1S/C16H20N6O.ClH/c1-10(2)9-22-13-11(8-19-22)6-12(7-18-13)14-20-15(21-23-14)16(17)4-3-5-16;/h6-8,10H,3-5,9,17H2,1-2H3;1H
InChIKeyHOBNJDAQXULHJK-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.90
Rot. Bonds4

About 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120864543) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120864543
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(C)Cn1ncc2cc(-c3nc(C4(N)CCC4)no3)cnc21.Cl
InChIInChI=1S/C16H20N6O.ClH/c1-10(2)9-22-13-11(8-19-22)6-12(7-18-13)14-20-15(21-23-14)16(17)4-3-5-16;/h6-8,10H,3-5,9,17H2,1-2H3;1H
InChIKeyHOBNJDAQXULHJK-UHFFFAOYSA-N
XLogP2.90
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861915
1-[5-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855895
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpropyl)phthalazin-1-one
CID 120857058
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352714
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
5-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 120861296
1-[5-(1-tert-butylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120854261
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-methylpyridin-2-one;hydrochloride
CID 120861217
1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859350
1-[5-[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863440
1-[5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864382
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859443

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120864543) is 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CC(C)Cn1ncc2cc(-c3nc(C4(N)CCC4)no3)cnc21.Cl.
What is the InChIKey of 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is HOBNJDAQXULHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.ClH/c1-10(2)9-22-13-11(8-19-22)6-12(7-18-13)14-20-15(21-23-14)16(17)4-3-5-16;/h6-8,10H,3-5,9,17H2,1-2H3;1H.
What are the key properties of 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 348.84 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120864543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).