1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C16H19IN6O2 — CID 67529190

IUPAC1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCc1noc(-c2cnc3c(cnn3C(C)I)c2NC2CCOCC2)n1
InChIInChI=1S/C16H19IN6O2/c1-9(17)23-15-12(8-19-23)14(21-11-3-5-24-6-4-11)13(7-18-15)16-20-10(2)22-25-16/h7-9,11H,3-6H2,1-2H3,(H,18,21)
InChIKeyYNJRCTZJIYVUSE-UHFFFAOYSA-N
MW454.27 g/mol
LogP3.33
Rot. Bonds4

About 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 67529190) has the molecular formula C16H19IN6O2 and a molecular weight of 454.27 g/mol. Its IUPAC name is 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID67529190
Molecular FormulaC16H19IN6O2
Molecular Weight454.27 g/mol
Exact Mass454.06
IUPAC Name1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCc1noc(-c2cnc3c(cnn3C(C)I)c2NC2CCOCC2)n1
InChIInChI=1S/C16H19IN6O2/c1-9(17)23-15-12(8-19-23)14(21-11-3-5-24-6-4-11)13(7-18-15)16-20-10(2)22-25-16/h7-9,11H,3-6H2,1-2H3,(H,18,21)
InChIKeyYNJRCTZJIYVUSE-UHFFFAOYSA-N
XLogP3.33
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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
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
[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 59683229
1-ethyl-N-(4-fluorophenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 10404850
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
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-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
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
1-ethyl-N-(oxan-4-yl)-5-[5-(tetrazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
CID 10046271
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
1-[8-fluoro-6-(1-fluoroethyl)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
CID 137434559

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 67529190) is 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is Cc1noc(-c2cnc3c(cnn3C(C)I)c2NC2CCOCC2)n1.
What is the InChIKey of 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is YNJRCTZJIYVUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN6O2/c1-9(17)23-15-12(8-19-23)14(21-11-3-5-24-6-4-11)13(7-18-15)16-20-10(2)22-25-16/h7-9,11H,3-6H2,1-2H3,(H,18,21).
What are the key properties of 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 454.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodoethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 67529190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).