7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione

C21H29N5O4 — CID 3046580

IUPAC7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C)c1O
InChIInChI=1S/C21H29N5O4/c1-12-8-15(9-13(2)18(12)28)16(27)10-22-14(3)6-7-26-11-23-19-17(26)20(29)25(5)21(30)24(19)4/h8-9,11,14,16,22,27-28H,6-7,10H2,1-5H3
InChIKeyOTNZSMZWKRIOER-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.86
Rot. Bonds7

About 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione

7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3046580) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3046580
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C)c1O
InChIInChI=1S/C21H29N5O4/c1-12-8-15(9-13(2)18(12)28)16(27)10-22-14(3)6-7-26-11-23-19-17(26)20(29)25(5)21(30)24(19)4/h8-9,11,14,16,22,27-28H,6-7,10H2,1-5H3
InChIKeyOTNZSMZWKRIOER-UHFFFAOYSA-N
XLogP0.86
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
CID 110175760
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 76971846
7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate
CID 110175189
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3439981
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3047123
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione (CID 3046580) is 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione is Cc1cc(C(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C)c1O.
What is the InChIKey of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OTNZSMZWKRIOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-12-8-15(9-13(2)18(12)28)16(27)10-22-14(3)6-7-26-11-23-19-17(26)20(29)25(5)21(30)24(19)4/h8-9,11,14,16,22,27-28H,6-7,10H2,1-5H3.
What are the key properties of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 415.49 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3046580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).