chempirical

Volasertib

C34H50N8O3CAS 755038-65-4618.83 g/mol

Open in Covalent MOL file
ONNHNOHNNNONN
AmideEtherLactamSecondary amineTertiary amine

Properties

Molecular formula
C34H50N8O3
Molar mass
618.83 g/mol
Exact mass
618.4006 Da
logP
4.84Crippen estimate
Polar surface area
109.7 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
10
Stereocentres
R, r, Rin 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
755038-65-4
SMILES
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(O)=N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey
SXNJFOWDRLKDSF-STROYTFGSA-N
InChI
InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1

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Names and synonyms

3 names
  • Benzamide, N-[trans-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxy-
  • N-[trans-4-[4-(Cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide
  • BI 6727

Work with Volasertib

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

BI 2536755038-02-970 % similar 2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-B][1,4]benzodiazepin-6-one1234480-50-233 % similar Brigatinib1197953-54-032 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook