8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine

C22H27ClN6O — CID 59374652

IUPAC8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C[C@@H]3CCCO3)c2n1
InChIInChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(14-16-6-5-13-30-16)20(26-19)17-7-3-4-8-18(17)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3/t16-/m0/s1
InChIKeyZLCONYKDMBEXQQ-INIZCTEOSA-N
MW426.95 g/mol
LogP3.39
Rot. Bonds4

About 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine

8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine (PubChem CID 59374652) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine
PubChem CID59374652
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C[C@@H]3CCCO3)c2n1
InChIInChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(14-16-6-5-13-30-16)20(26-19)17-7-3-4-8-18(17)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3/t16-/m0/s1
InChIKeyZLCONYKDMBEXQQ-INIZCTEOSA-N
XLogP3.39
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-8-(2-chlorophenyl)-2-methyl-9-(oxolan-2-ylmethyl)purine
CID 59374577
2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride
CID 67446835
(2R)-2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
CID 53476894
2-(2-chlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazo[4,5-b]quinoxaline
CID 2017990
[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol
CID 58459058
8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374609
1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride
CID 67433959
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
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-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
CID 68604955
2-methyl-4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 26010209
2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine?
The IUPAC name of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine (CID 59374652) is 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C[C@@H]3CCCO3)c2n1.
What is the InChIKey of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine?
The InChIKey is ZLCONYKDMBEXQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(14-16-6-5-13-30-16)20(26-19)17-7-3-4-8-18(17)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine?
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine has a molecular weight of 426.95 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine is sourced from PubChem (CID 59374652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).