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Murcko scaffold

Ring system with 5 rings and 28 atoms

30 chemicals on CompoundList share this ring system.

Rings
5
Scaffold atoms
28
Chemicals
30
With full pages
5
Scaffold SMILES

O=c1[nH]c2nc(N3CCCCC3)[nH]c2c(=O)n1Cc1ncc2ccccc2n1

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 O=c1[nH]c2nc(N3CCCCC3)[nH]c2c(=O)n1Cc1ncc2ccccc2n1

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 30 of 30 chemicals

Linagliptin chemical structure, C25H28N8O2, CAS 668270-12-0
Linagliptin
CAS 668270-12-0C25H28N8O2
Linagliptin, (S)- chemical structure, C25H28N8O2, CAS 668270-11-9
Linagliptin, (S)-
CAS 668270-11-9C25H28N8O2
Linagliptin, METformin Hydrochloride chemical structure, C29H39N13O2, CAS 1198772-26-7
Linagliptin, METformin Hydrochloride
CAS 1198772-26-7C29H39N13O2
8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione chemical structure, C25H28N8O2, CAS 1383917-84-7
8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS 1383917-84-7C25H28N8O2
tert-Butyl (s)-(1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)carbamate chemical structure, C30H36N8O4, CAS 668273-74-3
tert-Butyl (s)-(1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)carbamate
CAS 668273-74-3C30H36N8O4
1,1-Dimethylethyl N-((3R)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1H-purin-8-yl)-3-piperidinyl)carbamate chemical structure, C30H36N8O4, CAS 668273-75-4
1,1-Dimethylethyl N-((3R)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1H-purin-8-yl)-3-piperidinyl)carbamate
CAS 668273-75-4C30H36N8O4
3-De(amine)-3-hydroxy linagliptin, (3S)- chemical structure, C25H27N7O3, CAS 1620278-39-8
3-De(amine)-3-hydroxy linagliptin, (3S)-
CAS 1620278-39-8C25H27N7O3
(R,E)-8-(3-Aminopiperidin-1-yl)-7-(3-bromobut-2-en-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione chemical structure, C25H29BrN8O2, CAS 1446263-39-3
(R,E)-8-(3-Aminopiperidin-1-yl)-7-(3-bromobut-2-en-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione
CAS 1446263-39-3C25H29BrN8O2
tert-Butyl((3s)-1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,4,5,6,7-hexahydro-1H-purin-8-yl)piperidin-3-yl)carbamate chemical structure, C30H36N8O4, CAS 2517759-32-7
tert-Butyl((3s)-1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,4,5,6,7-hexahydro-1H-purin-8-yl)piperidin-3-yl)carbamate
CAS 2517759-32-7C30H36N8O4
(R)-N-(1-(7-(But-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)-2,2,2-trifluoroacetamide chemical structure, C27H27F3N8O3, CAS 1673546-62-7
(R)-N-(1-(7-(But-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)-2,2,2-trifluoroacetamide
CAS 1673546-62-7C27H27F3N8O3
Linagliptin-d4 chemical structure, C25H28N8O2, CAS 2140263-92-7
Linagliptin-d4
CAS 2140263-92-7C25H28N8O2
Linagliptin acetamide chemical structure, C27H30N8O3, CAS 1803079-49-3
Linagliptin acetamide
CAS 1803079-49-3C27H30N8O3
{1-[7-(But-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl}urea chemical structure, C26H29N9O3, CAS 1955514-80-3
{1-[7-(But-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl}urea
CAS 1955514-80-3C26H29N9O3
Bromobutane linagliptin chemical structure, C25H29BrN8O2, CAS 1638744-06-5
Bromobutane linagliptin
CAS 1638744-06-5C25H29BrN8O2
(R)-7-(But-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione (Linagliptin Impurity) chemical structure, C25H27N7O3, CAS 2803369-89-1
(R)-7-(But-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione (Linagliptin Impurity)
CAS 2803369-89-1C25H27N7O3
8-((R)-3-Aminopiperidin-1-yl)-7-(buta-1,2-dien-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione chemical structure, C25H28N8O2, CAS 2463617-43-6
8-((R)-3-Aminopiperidin-1-yl)-7-(buta-1,2-dien-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS 2463617-43-6C25H28N8O2
N-Carbamoyl linagliptin chemical structure, C26H29N9O3, CAS 2983074-55-9
N-Carbamoyl linagliptin
CAS 2983074-55-9C26H29N9O3
Linagliptin-d3 chemical structure, C25H28N8O2, CAS 1398044-48-8
Linagliptin-d3
CAS 1398044-48-8C25H28N8O2
Linagliptin-13C,d3 chemical structure, C25H28N8O2, CAS 1398044-43-3
Linagliptin-13C,d3
CAS 1398044-43-3C25H28N8O2
8-(3-Aminopiperidin-1-yl)-7-(3-chlorobut-2-en-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione chemical structure, C25H29ClN8O2, CAS 2138805-26-0
8-(3-Aminopiperidin-1-yl)-7-(3-chlorobut-2-en-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS 2138805-26-0C25H29ClN8O2
2-{[8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]methyl}-4-methylquinazolin-3-ium-3-olate chemical structure, C25H28N8O3, CAS 856408-24-7
2-{[8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]methyl}-4-methylquinazolin-3-ium-3-olate
CAS 856408-24-7C25H28N8O3
Linagliptin metabolite m490(1) chemical structure, C25H27N7O4, CAS 1297273-96-1
Linagliptin metabolite m490(1)
CAS 1297273-96-1C25H27N7O4
Linagliptin metabolite m503(1) chemical structure, C25H26N8O4, CAS 1807608-08-7
Linagliptin metabolite m503(1)
CAS 1807608-08-7C25H26N8O4
Linagliptin metabolite m531(1) chemical structure, C27H30N8O4, CAS 1297274-01-1
Linagliptin metabolite m531(1)
CAS 1297274-01-1C27H30N8O4