chempirical

Avatrombopag

C29H34Cl2N6O3S2CAS 570406-98-3649.65 g/mol

Open in Covalent MOL file
OHONNOHNNClSNNSCl
Aryl halideCarboxylic acidTertiary amine

Properties

Molecular formula
C29H34Cl2N6O3S2
Molar mass
649.65 g/mol
Exact mass
648.1511 Da
logP
6.97Crippen estimate
Polar surface area
105.4 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
7

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
570406-98-3
SMILES
O=C(O)C1CCN(c2ncc(C(O)=Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
InChIKey
OFZJKCQENFPZBH-UHFFFAOYSA-N
InChI
InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)

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Names and synonyms

8 names
  • 4-Piperidinecarboxylic acid, 1-[3-chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-
  • 1-[3-Chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-4-piperidinecarboxylic acid
  • 1-[3-Chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl]-2-pyridyl]piperidine-4-carboxylic acid
  • 1-(3-Chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl]pyridin-2-yl)piperidine-4-carboxylic acid
  • AKR 501
  • AS 1670542
  • E 5501
  • Doptelet

Work with Avatrombopag

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Avatrombopag maleate677007-74-8Salt

Similar compounds

5,6-Dichloro-N-(4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)nicotinamide570403-04-256 % similar 4-(4-Chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolamine570407-42-051 % similar

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

Elsewhere

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