chempirical

5-Ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-4H-pyrrolo[3,2-D]pyrimidin-4-one hydrochloride (1:2)

C26H39Cl2N5O5SCAS 862189-96-6604.59 g/mol

Open in Covalent MOL file
OSOONNOHNOHNNHClHCl
AlcoholEtherPhenolSulfonamideTertiary amine

Properties

Molecular formula
C26H39Cl2N5O5S
Molar mass
604.59 g/mol
Exact mass
603.2049 Da
logP
3.71Crippen estimate
Polar surface area
121.0 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
11

Identifiers

CAS number
862189-96-6
SMILES
CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(n1)c(CCC)cn2CC.Cl.Cl
InChIKey
CKPHITUXXABKDL-UHFFFAOYSA-N
InChI
InChI=1S/C26H37N5O5S.2ClH/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32;;/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33);2*1H

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Names and synonyms

4 names
  • 4H-Pyrrolo[3,2-d]pyrimidin-4-one, 5-ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-, hydrochloride (1:2)
  • 1-Piperazineethanol, 4-[[3-(5-ethyl-4,5-dihydro-4-oxo-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl]-, dihydrochloride
  • SK 3530
  • 5-Ethyl-2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl]-2-propoxyphenyl]-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one dihydrochloride

Work with 5-Ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-4H-pyrrolo[3,2-D]pyrimidin-4-one hydrochloride (1:2)

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

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

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