7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione

C21H26Cl2N6O4 — CID 99806537

IUPAC7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H26Cl2N6O4/c1-3-27-6-8-28(9-7-27)20-24-18-17(19(31)25-21(32)26(18)2)29(20)11-14(30)12-33-16-5-4-13(22)10-15(16)23/h4-5,10,14,30H,3,6-9,11-12H2,1-2H3,(H,25,31,32)/t14-/m1/s1
InChIKeyYSSIKYBTPWCWMW-CQSZACIVSA-N
MW497.38 g/mol
LogP1.31
Rot. Bonds7

About 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione

7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 99806537) has the molecular formula C21H26Cl2N6O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
PubChem CID99806537
Molecular FormulaC21H26Cl2N6O4
Molecular Weight497.38 g/mol
Exact Mass496.14
IUPAC Name7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H26Cl2N6O4/c1-3-27-6-8-28(9-7-27)20-24-18-17(19(31)25-21(32)26(18)2)29(20)11-14(30)12-33-16-5-4-13(22)10-15(16)23/h4-5,10,14,30H,3,6-9,11-12H2,1-2H3,(H,25,31,32)/t14-/m1/s1
InChIKeyYSSIKYBTPWCWMW-CQSZACIVSA-N
XLogP1.31
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987004
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336
8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41475697
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986997
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986999
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 91901264
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 99806421
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (CID 99806537) is 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is YSSIKYBTPWCWMW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26Cl2N6O4/c1-3-27-6-8-28(9-7-27)20-24-18-17(19(31)25-21(32)26(18)2)29(20)11-14(30)12-33-16-5-4-13(22)10-15(16)23/h4-5,10,14,30H,3,6-9,11-12H2,1-2H3,(H,25,31,32)/t14-/m1/s1.
What are the key properties of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 497.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 99806537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).