Volasertib

C34H50N8O3CAS 755038-65-4618.83 g/mol

Open in Covalent MOL file
ONNNHOONHNNNN
AmideEtherLactamSecondary amineTertiary amine

Properties

Molecular formula
C34H50N8O3
Molar mass
618.83 g/mol
Exact mass
618.4006 Da
logP
4.27Crippen estimate
Polar surface area
106.2 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.

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Identifiers

CAS number
755038-65-4
SMILES
CC[C@@H]1C(=O)N(C)C2=C(N=C(NC3=C(OC)C=C(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)C=C3)N=C2)N1C(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
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C34H51N8O3 619.4079
[M + Na]+
[M + Na]+ Calcd for C34H50N8NaO3 641.3898
[M − H]−
[M − H]− Calcd for C34H49N8O3 617.3933
Elemental analysis
Anal. Calcd for C34H50N8O3: C, 65.99; H, 8.14; N, 18.11.

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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

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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 2536755038-02-969 % 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.

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Elsewhere

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