7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

C23H33N5O4 — CID 110176673

IUPAC7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C)c1cc(C(O)CNCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C(C)C)c1O
InChIInChI=1S/C23H33N5O4/c1-13(2)16-9-15(10-17(14(3)4)20(16)30)18(29)11-24-7-8-28-12-25-21-19(28)22(31)27(6)23(32)26(21)5/h9-10,12-14,18,24,29-30H,7-8,11H2,1-6H3
InChIKeyBNQRVMWGZCGIEX-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.71
Rot. Bonds8

About 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110176673) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110176673
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C)c1cc(C(O)CNCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C(C)C)c1O
InChIInChI=1S/C23H33N5O4/c1-13(2)16-9-15(10-17(14(3)4)20(16)30)18(29)11-24-7-8-28-12-25-21-19(28)22(31)27(6)23(32)26(21)5/h9-10,12-14,18,24,29-30H,7-8,11H2,1-6H3
InChIKeyBNQRVMWGZCGIEX-UHFFFAOYSA-N
XLogP1.71
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 3046580
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate
CID 110175189
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3047123
7-[2-[[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 70380317
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 90581872

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 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) is 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione is CC(C)c1cc(C(O)CNCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(C(C)C)c1O.
What is the InChIKey of 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BNQRVMWGZCGIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-13(2)16-9-15(10-17(14(3)4)20(16)30)18(29)11-24-7-8-28-12-25-21-19(28)22(31)27(6)23(32)26(21)5/h9-10,12-14,18,24,29-30H,7-8,11H2,1-6H3.
What are the key properties of 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 443.55 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110176673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).