chempirical

N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide

C31H38N6O2CAS 1346574-57-9526.69 g/mol

Open in Covalent MOL file
NONHNHONNHN
PhenolSecondary amineTertiary amine

Properties

Molecular formula
C31H38N6O2
Molar mass
526.69 g/mol
Exact mass
526.3056 Da
logP
5.61Crippen estimate
Polar surface area
98.8 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
1346574-57-9
SMILES
CC[C@H](C)n1cc(C)c2c(C(O)=NCc3c(C)cc(C)nc3O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey
FKSFKBQGSFSOSM-QFIPXVFZSA-N
InChI
InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1

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Names and synonyms

7 names
  • 1H-Indole-4-carboxamide, N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-
  • N-[(4,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-methyl-1-((1S)-1-methylpropyl)-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide
  • GSK 126
  • GSK 2816126A
  • GSK 2816126
  • ASK 19
  • 1-[(2S)-Butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-4-carboxamide

Work with N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tazemetostat1403254-99-842 % similar N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]-1H-indazole-4-carboxamide1431612-23-539 % similar 1-Cyclopentyl-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-6-[4-(4-morpholinylmethyl)phenyl]-1H-indazole-4-carboxamide1396772-26-133 % similar Gsk 3431346704-33-332 % similar N-[(1,2-Dihydro-4-methoxy-6-methyl-2-oxo-3-pyridinyl)methyl]-1-[1-[1-(ethylsulfonyl)-4-piperidinyl]ethyl]-2-methyl-1H-indole-3-carboxamide1450655-76-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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