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Summary Geometry Related PDB entries

A1ITN

Summary

Name:	1-(1-methylpiperidin-4-yl)-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C20 H26 N6 O
Formal charge:	0
Formula weight:	366.46 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(1-methylpiperidin-4-yl)-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H26N6O/c1-13(2)27-16-6-4-14(5-7-16)18-17-19(21)22-12-23-20(17)26(24-18)15-8-10-25(3)11-9-15/h4-7,12-13,15H,8-11H2,1-3H3,(H2,21,22,23)
InChIKey	InChI	1.06	VEHOUOASHQBMIK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1)c2nn(C3CCN(C)CC3)c4ncnc(N)c24
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1)c2nn(C3CCN(C)CC3)c4ncnc(N)c24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N

248636

PDB entries from 2026-02-04

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