7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione

C23H30BrN5O4 — CID 23527076

IUPAC7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3O)n2Cc2ccc(OC)c(Br)c2)n(CC)c1=O
InChIInChI=1S/C23H30BrN5O4/c1-4-27-20-19(21(31)28(5-2)23(27)32)29(13-14-10-11-18(33-3)15(24)12-14)22(26-20)25-16-8-6-7-9-17(16)30/h10-12,16-17,30H,4-9,13H2,1-3H3,(H,25,26)
InChIKeyAVZOILSZKLHGFZ-UHFFFAOYSA-N
MW520.43 g/mol
LogP2.93
Rot. Bonds7

About 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione

7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione (PubChem CID 23527076) has the molecular formula C23H30BrN5O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione
PubChem CID23527076
Molecular FormulaC23H30BrN5O4
Molecular Weight520.43 g/mol
Exact Mass519.15
IUPAC Name7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3O)n2Cc2ccc(OC)c(Br)c2)n(CC)c1=O
InChIInChI=1S/C23H30BrN5O4/c1-4-27-20-19(21(31)28(5-2)23(27)32)29(13-14-10-11-18(33-3)15(24)12-14)22(26-20)25-16-8-6-7-9-17(16)30/h10-12,16-17,30H,4-9,13H2,1-3H3,(H,25,26)
InChIKeyAVZOILSZKLHGFZ-UHFFFAOYSA-N
XLogP2.93
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione with MolForge

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Related Compounds

7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
CID 58959722
2-[7-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2,6-dioxopurin-3-yl]ethyl acetate;7-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione
CID 161447562
7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione
CID 10118237
1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 11453558
2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 157288058
2-chloro-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 159690731
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 23527099
4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 11685090
7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 11611568
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione?
The IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione (CID 23527076) is 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione?
The canonical SMILES for 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCCC3O)n2Cc2ccc(OC)c(Br)c2)n(CC)c1=O.
What is the InChIKey of 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione?
The InChIKey is AVZOILSZKLHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN5O4/c1-4-27-20-19(21(31)28(5-2)23(27)32)29(13-14-10-11-18(33-3)15(24)12-14)22(26-20)25-16-8-6-7-9-17(16)30/h10-12,16-17,30H,4-9,13H2,1-3H3,(H,25,26).
What are the key properties of 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione?
7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione has a molecular weight of 520.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione is sourced from PubChem (CID 23527076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).