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Murcko scaffold

Ring system with 5 rings and 32 atoms

13 chemicals on CompoundList share this ring system.

Rings
5
Scaffold atoms
32
Chemicals
13
With full pages
2
Scaffold SMILES

c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)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(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)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 13 of 13 chemicals

5-Chloro-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine chemical structure, C30H40ClN7O3S, CAS 761439-42-3
5-Chloro-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine
CAS 761439-42-3C30H40ClN7O3S
5-Chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine chemical structure, C32H44ClN7O3S, CAS 845812-90-0
5-Chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CAS 845812-90-0C32H44ClN7O3S
Alk-IN-13 chemical structure, C29H39ClN7O2P, CAS 1197953-88-0
Alk-IN-13
CAS 1197953-88-0C29H39ClN7O2P
Brigatinib chemical structure, C29H39ClN7O2P, CAS 1197953-54-0
Brigatinib
CAS 1197953-54-0C29H39ClN7O2P
N-Demethyl brigatinib chemical structure, C28H37ClN7O2P, CAS 1197958-75-0
N-Demethyl brigatinib
CAS 1197958-75-0C28H37ClN7O2P
Brigatinib impurity 7 chemical structure, C30H41ClN7O2P, CAS 1197960-18-1
Brigatinib impurity 7
CAS 1197960-18-1C30H41ClN7O2P
Brigatinib impurity 8 chemical structure, C30H41ClN7O2P, CAS 1197961-02-6
Brigatinib impurity 8
CAS 1197961-02-6C30H41ClN7O2P
N-[2-[[5-Chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide chemical structure, C29H39ClN8O3S, CAS 2349336-18-9
N-[2-[[5-Chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CAS 2349336-18-9C29H39ClN8O3S
Example 10 [CN110740999A] chemical structure, C28H37ClN8O3S, CAS 2254805-44-0
Example 10 [CN110740999A]
CAS 2254805-44-0C28H37ClN8O3S
Brigatinib-D8 chemical structure, C29H39ClN7O2P, CAS 2055306-74-4
Brigatinib-D8
CAS 2055306-74-4C29H39ClN7O2P
tert-Butyl 4-(1-(4-((5-chloro-4-((2-(dimethylphosphoryl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)piperazine-1-carboxylate chemical structure, C33H45ClN7O4P, CAS 2306908-60-9
tert-Butyl 4-(1-(4-((5-chloro-4-((2-(dimethylphosphoryl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)piperazine-1-carboxylate
CAS 2306908-60-9C33H45ClN7O4P
5-Bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine chemical structure, C31H43BrN7O2P, CAS 2756978-82-0
5-Bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CAS 2756978-82-0C31H43BrN7O2P
Deuterated brigatinib chemical structure, C29H39ClN7O2P, CAS 3085639-91-1
Deuterated brigatinib
CAS 3085639-91-1C29H39ClN7O2P