1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride

C22H28Cl2N6O2 — CID 67433959

IUPAC1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC(C)(C)O)CC1.Cl
InChIInChI=1S/C22H27ClN6O2.ClH/c1-14-24-20(28-11-9-27(10-12-28)15(2)30)18-21(25-14)29(13-22(3,4)31)19(26-18)16-7-5-6-8-17(16)23;/h5-8,31H,9-13H2,1-4H3;1H
InChIKeyGTUDHBYQEVAOJR-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride

1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 67433959) has the molecular formula C22H28Cl2N6O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID67433959
Molecular FormulaC22H28Cl2N6O2
Molecular Weight479.41 g/mol
Exact Mass478.17
IUPAC Name1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC(C)(C)O)CC1.Cl
InChIInChI=1S/C22H27ClN6O2.ClH/c1-14-24-20(28-11-9-27(10-12-28)15(2)30)18-21(25-14)29(13-22(3,4)31)19(26-18)16-7-5-6-8-17(16)23;/h5-8,31H,9-13H2,1-4H3;1H
InChIKeyGTUDHBYQEVAOJR-UHFFFAOYSA-N
XLogP3.32
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride
CID 67446835
3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile
CID 71138354
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 59374652
(2R)-2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
CID 53476894
(2S)-2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
CID 118722126
[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol
CID 58459058
tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate
CID 88898990
1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride
CID 68603490
1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone
CID 68605512
1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone
CID 59374554
2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604984
2-[8-(2-chlorophenyl)-2-methyl-9-(oxolan-3-yl)purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride (CID 67433959) is 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride is CC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC(C)(C)O)CC1.Cl.
What is the InChIKey of 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is GTUDHBYQEVAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2.ClH/c1-14-24-20(28-11-9-27(10-12-28)15(2)30)18-21(25-14)29(13-22(3,4)31)19(26-18)16-7-5-6-8-17(16)23;/h5-8,31H,9-13H2,1-4H3;1H.
What are the key properties of 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 479.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 67433959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).