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Murcko scaffold

Ring system with 5 rings and 28 atoms

65 chemicals on CompoundList share this ring system.

Rings
5
Scaffold atoms
28
Chemicals
65
With full pages
14
Scaffold SMILES

c1ccc(Oc2ccc(-c3nn(C4CCCNC4)c4ncncc34)cc2)cc1

A Bemis-Murcko scaffold is what remains of a molecule when every side chain is removed: the rings and the chains that link them. Chemicals that share a scaffold often belong to the same compound series, which helps when you look for analogues, alternative suppliers or related building blocks.

Substructure search with this scaffold
Murcko scaffold c1ccc(Oc2ccc(-c3nn(C4CCCNC4)c4ncncc34)cc2)cc1

Computed from the structures of the chemicals listed here. Stereo and charges are removed before the scaffold is taken.

Chemicals with this scaffold

Open one to see its structure, properties and suppliers.

Showing 1 to 48 of 65 chemicals

Ibrutinib racemate chemical structure, C25H24N6O2, CAS 936563-87-0
Ibrutinib racemate
CAS 936563-87-0C25H24N6O2
Ibrutinib, (S)- chemical structure, C25H24N6O2, CAS 936563-97-2
Ibrutinib, (S)-
CAS 936563-97-2C25H24N6O2
Ibrutinib chemical structure, C25H24N6O2, CAS 936563-96-1
Ibrutinib
CAS 936563-96-1C25H24N6O2
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[1-(ethenylsulfonyl)-3-piperidinyl]-3-(4-phenoxyphenyl)- chemical structure, C24H24N6O3S, CAS 936563-90-5
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[1-(ethenylsulfonyl)-3-piperidinyl]-3-(4-phenoxyphenyl)-
CAS 936563-90-5C24H24N6O3S
2-Propyn-1-one, 1-[3-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]-1-piperidinyl]- chemical structure, C25H22N6O2, CAS 936563-91-6
2-Propyn-1-one, 1-[3-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]-1-piperidinyl]-
CAS 936563-91-6C25H22N6O2
(E)-1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one chemical structure, C28H31N7O2, CAS 1065473-58-6
(E)-1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CAS 1065473-58-6C28H31N7O2
tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate chemical structure, C27H30N6O3, CAS 936563-86-9
tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CAS 936563-86-9C27H30N6O3
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloroethan-1-one chemical structure, C24H23ClN6O2, CAS 936563-89-2
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloroethan-1-one
CAS 936563-89-2C24H23ClN6O2
Ibrutinib N-desacryloyl impurity chemical structure, C22H22N6O, CAS 1022150-12-4
Ibrutinib N-desacryloyl impurity
CAS 1022150-12-4C22H22N6O
4-Hydroxy ibrutinib chemical structure, C25H24N6O3, CAS 1288339-18-3
4-Hydroxy ibrutinib
CAS 1288339-18-3C25H24N6O3
N6-acryloyl ibrutinib chemical structure, C28H26N6O3, CAS 2031255-27-1
N6-acryloyl ibrutinib
CAS 2031255-27-1C28H26N6O3
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone chemical structure, C24H24N6O2, CAS 1288338-95-3
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone
CAS 1288338-95-3C24H24N6O2
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-chloropropan-1-one chemical structure, C25H25ClN6O2, CAS 1288338-96-4
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-chloropropan-1-one
CAS 1288338-96-4C25H25ClN6O2
Ibrutinib impurity 3 chemical structure, C25H26N6O4, CAS 1226872-27-0
Ibrutinib impurity 3
CAS 1226872-27-0C25H26N6O4
(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate chemical structure, C27H30N6O3, CAS 1022150-11-3
(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CAS 1022150-11-3C27H30N6O3
1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-buten-1-one chemical structure, C26H26N6O2, CAS 936563-88-1
1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-buten-1-one
CAS 936563-88-1C26H26N6O2
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-hydroxyethanone chemical structure, C24H24N6O3, CAS 1288338-94-2
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-hydroxyethanone
CAS 1288338-94-2C24H24N6O3
3-(4-Phenoxy-phenyl)-1-piperidin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine chemical structure, C22H22N6O, CAS 1412418-47-3
3-(4-Phenoxy-phenyl)-1-piperidin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CAS 1412418-47-3C22H22N6O
1-[3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-hydroxypropan-1-one chemical structure, C25H26N6O3, CAS 2554619-82-6
1-[3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-hydroxypropan-1-one
CAS 2554619-82-6C25H26N6O3
3-(2-Fluoro-4-phenoxyphenyl)-1-(3R)-3-piperidinyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine chemical structure, C22H21FN6O, CAS 1414356-82-3
3-(2-Fluoro-4-phenoxyphenyl)-1-(3R)-3-piperidinyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS 1414356-82-3C22H21FN6O
Ibrutinib D5 chemical structure, C25H24N6O2, CAS 1553977-17-5
Ibrutinib D5
CAS 1553977-17-5C25H24N6O2
Atuzabrutinib chemical structure, C30H30FN7O2, CAS 1581714-49-9
Atuzabrutinib
CAS 1581714-49-9C30H30FN7O2
Btk-IN-20 chemical structure, C30H30FN7O2, CAS 1581714-50-2
Btk-IN-20
CAS 1581714-50-2C30H30FN7O2
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one chemical structure, C25H26N6O2, CAS 1839099-22-7
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CAS 1839099-22-7C25H26N6O2