chempirical

Pinometostat

C30H42N8O3CAS 1380288-87-8562.72 g/mol

Open in Covalent MOL file
NONNH2NNNOHOHNNH
AlcoholEtherPrimary amineTertiary amine

Properties

Molecular formula
C30H42N8O3
Molar mass
562.72 g/mol
Exact mass
562.3380 Da
logP
3.32Crippen estimate
Polar surface area
151.2 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
8
Stereocentres
R, R, R, S, r, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1380288-87-8
SMILES
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChIKey
LXFOLMYKSYSZQS-LURJZOHASA-N
InChI
InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1

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Names and synonyms

6 names
  • Adenosine, 5′-deoxy-5′-[[cis-3-[2-[6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl](1-methylethyl)amino]-
  • 5′-Deoxy-5′-[[cis-3-[2-[6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl](1-methylethyl)amino]adenosine
  • EPZ 005676
  • EPZ 5676
  • (2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-((((lr,3S)-3-(2-(5-(tert-butyl)-lH-benzo[d]imidazol2yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol
  • 2: PN: US20150212088 SEQID: 5 claimed sequence

Work with Pinometostat

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

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

Elsewhere

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