7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C19H23ClN6O4 — CID 41435151

IUPAC7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN6O4/c1-24-16-15(17(28)23-19(24)29)26(18(22-16)25-8-6-21-7-9-25)10-13(27)11-30-14-4-2-12(20)3-5-14/h2-5,13,21,27H,6-11H2,1H3,(H,23,28,29)/t13-/m0/s1
InChIKeyZVLZAWSHOSBHRS-ZDUSSCGKSA-N
MW434.88 g/mol
LogP-0.07
Rot. Bonds6

About 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 41435151) has the molecular formula C19H23ClN6O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID41435151
Molecular FormulaC19H23ClN6O4
Molecular Weight434.88 g/mol
Exact Mass434.15
IUPAC Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN6O4/c1-24-16-15(17(28)23-19(24)29)26(18(22-16)25-8-6-21-7-9-25)10-13(27)11-30-14-4-2-12(20)3-5-14/h2-5,13,21,27H,6-11H2,1H3,(H,23,28,29)/t13-/m0/s1
InChIKeyZVLZAWSHOSBHRS-ZDUSSCGKSA-N
XLogP-0.07
TPSA117.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986999
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986997
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 41435151) is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is ZVLZAWSHOSBHRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23ClN6O4/c1-24-16-15(17(28)23-19(24)29)26(18(22-16)25-8-6-21-7-9-25)10-13(27)11-30-14-4-2-12(20)3-5-14/h2-5,13,21,27H,6-11H2,1H3,(H,23,28,29)/t13-/m0/s1.
What are the key properties of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 434.88 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 41435151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).