Palbociclib isethionate

C₂₆H₃₅N₇O₆SCAS 827022-33-3573.67 g/mol

Open in Covalent MOL file

Alcohol Ketone Secondary amine Sulfonic acid Tertiary amine

Properties

Molecular formula: C₂₆H₃₅N₇O₆S
Molar mass: 573.67 g/mol
Exact mass: 573.2370 Da
logP: 1.83Crippen estimate
Polar surface area: 179.6 Å²
H-bond donors / acceptors: 4 / 11
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

827022-33-3

SMILES

CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O

InChIKey

LYYVFHRFIJKPOV-UHFFFAOYSA-N

InChI

InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Pd0332991 isethionate

Work with Palbociclib isethionate

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.

Isethionic acid107-36-8Free acid Palbociclib571190-30-2Free base Sodium 2-hydroxyethyl sulfonate1562-00-1Salt Pentamidine isethionate140-64-7Salt Hexamidine diisethionate659-40-5Salt Ammonium isethionate57267-78-4Salt Palbociclib hydrochloride827022-32-2Salt

Similar compounds

tert-Butyl 4-[6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-piperazine-1-carboxylate571188-82-452 % similar 6-Bromo-2-chloro-8-cyclopentyl-5-methyl-8H-pyrido(2,3-d)pyrimidin-7-one1016636-76-234 % similar Ribociclib1211441-98-334 % similar

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

Elsewhere

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