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Summary Geometry Related PDB entries

A1IRF

Summary

Name:	1-(1-methylpiperidin-4-yl)-3-(3-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C23 H24 N6 O
Formal charge:	0
Formula weight:	400.476 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H24N6O/c1-28-12-10-17(11-13-28)29-23-20(22(24)25-15-26-23)21(27-29)16-6-5-9-19(14-16)30-18-7-3-2-4-8-18/h2-9,14-15,17H,10-13H2,1H3,(H2,24,25,26)
InChIKey	InChI	1.06	JWZBPGIFSZRCBO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)n2nc(c3cccc(Oc4ccccc4)c3)c5c(N)ncnc25
SMILES	CACTVS	3.385	CN1CCC(CC1)n2nc(c3cccc(Oc4ccccc4)c3)c5c(N)ncnc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)n2c3c(c(n2)c4cccc(c4)Oc5ccccc5)c(ncn3)N
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)n2c3c(c(n2)c4cccc(c4)Oc5ccccc5)c(ncn3)N

248636

PDB entries from 2026-02-04

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