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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 49 to 65 of 65 chemicals

1-(1-Nitrosopiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine chemical structure, C22H21N7O2, CAS 2256059-43-3

1-(1-Nitrosopiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

CAS 2256059-43-3C₂₂H₂₁N₇O₂

(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-methylprop-2-en-1-one (Ibrutinib Impurity) chemical structure, C26H26N6O2, CAS 2797253-43-9

(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-methylprop-2-en-1-one (Ibrutinib Impurity)

CAS 2797253-43-9C₂₆H₂₆N₆O₂

(S)-1-((R)-1-Acryloylpiperidin-3-yl)-4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine 1-oxide (Ibrutinib Impurity) chemical structure, C25H24N6O3, CAS 2031255-25-9

(S)-1-((R)-1-Acryloylpiperidin-3-yl)-4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine 1-oxide (Ibrutinib Impurity)

CAS 2031255-25-9C₂₅H₂₄N₆O₃

(S)-1-((R)-1-Acryloylpiperidin-3-yl)-4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-D]pyrimidine 1-oxide chemical structure, C25H24N6O3, CAS 2417548-74-2

(S)-1-((R)-1-Acryloylpiperidin-3-yl)-4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-D]pyrimidine 1-oxide

CAS 2417548-74-2C₂₅H₂₄N₆O₃

(R)-4-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)pent-4-enoic acid chemical structure, C28H28N6O4, CAS 2052279-48-6

(R)-4-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)pent-4-enoic acid

CAS 2052279-48-6C₂₈H₂₈N₆O₄

(S)-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 1642862-74-5

(S)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-chloropropan-1-one

CAS 1642862-74-5C₂₅H₂₅ClN₆O₂

Orb1686949 chemical structure, C25H23ClN6O2, CAS 2041789-14-2

CAS 2041789-14-2C₂₅H₂₃ClN₆O₂

Btk-IN-23 chemical structure, C27H28N6O2, CAS 2573048-11-8

CAS 2573048-11-8C₂₇H₂₈N₆O₂

(R)-1-(3-(4-Amino-3-(2-methyl-4-phenoxyphenyl)-1H-pyrazolo[3,4-D]pyrimidin-1-yl)piperidin-1-yl)prop-2-EN-1-one chemical structure, C26H26N6O2, CAS 2573048-10-7

(R)-1-(3-(4-Amino-3-(2-methyl-4-phenoxyphenyl)-1H-pyrazolo[3,4-D]pyrimidin-1-yl)piperidin-1-yl)prop-2-EN-1-one

CAS 2573048-10-7C₂₆H₂₆N₆O₂

(R)-3-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl acrylate chemical structure, C28H28N6O4, CAS 2244619-11-0

(R)-3-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl acrylate

CAS 2244619-11-0C₂₈H₂₈N₆O₄

1-[3-[(1R)-4-Amino-1-oxido-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]prop-2-en-1-one chemical structure, C25H24N6O3

1-[3-[(1R)-4-Amino-1-oxido-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]prop-2-en-1-one

C₂₅H₂₄N₆O₃

Ibrutinib impurity 92 chemical structure, C26H28N6O3, CAS 2361145-22-2

Ibrutinib impurity 92

CAS 2361145-22-2C₂₆H₂₈N₆O₃

3-Amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one hydrochloride chemical structure, C25H28ClN7O2, CAS 1839099-37-4

3-Amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one hydrochloride

CAS 1839099-37-4C₂₅H₂₈ClN₇O₂

Deuterated ibrutinib chemical structure, C25H24N6O2, CAS 3040022-54-3

Deuterated ibrutinib

CAS 3040022-54-3C₂₅H₂₄N₆O₂

Ibrutinib impurity 168 chemical structure, C30H32N6O4, CAS 2512202-71-8

Ibrutinib impurity 168

CAS 2512202-71-8C₃₀H₃₂N₆O₄

S-(3-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl)-L-cysteinylglycine chemical structure, C30H34N8O5S, CAS 1288339-10-5

S-(3-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl)-L-cysteinylglycine

CAS 1288339-10-5C₃₀H₃₄N₈O₅S

(S)-1-(3-(4-Amino-3-(4-(4-hydroxyphenoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-hydroxypropan-1-one chemical structure, C25H26N6O4, CAS 1288339-04-7

(S)-1-(3-(4-Amino-3-(4-(4-hydroxyphenoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-hydroxypropan-1-one

CAS 1288339-04-7C₂₅H₂₆N₆O₄