7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C20H26N6O4 — CID 3295488

IUPAC7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H26N6O4/c1-13-3-5-15(6-4-13)30-12-14(27)11-26-16-17(24(2)20(29)23-18(16)28)22-19(26)25-9-7-21-8-10-25/h3-6,14,21,27H,7-12H2,1-2H3,(H,23,28,29)
InChIKeyUIJZHVBEQKOAJS-UHFFFAOYSA-N
MW414.47 g/mol
LogP-0.42
Rot. Bonds6

About 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 3295488) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID3295488
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H26N6O4/c1-13-3-5-15(6-4-13)30-12-14(27)11-26-16-17(24(2)20(29)23-18(16)28)22-19(26)25-9-7-21-8-10-25/h3-6,14,21,27H,7-12H2,1-2H3,(H,23,28,29)
InChIKeyUIJZHVBEQKOAJS-UHFFFAOYSA-N
XLogP-0.42
TPSA117.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
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
8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 5181451
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)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 3295488) is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is Cc1ccc(OCC(O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is UIJZHVBEQKOAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-13-3-5-15(6-4-13)30-12-14(27)11-26-16-17(24(2)20(29)23-18(16)28)22-19(26)25-9-7-21-8-10-25/h3-6,14,21,27H,7-12H2,1-2H3,(H,23,28,29).
What are the key properties of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 414.47 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3295488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).