7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione

C23H30BrN5O3 — CID 11497051

IUPAC7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(Br)c2)n(CC)c1=O
InChIInChI=1S/C23H30BrN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
InChIKeyONQSPLISPVBGKL-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.96
Rot. Bonds7

About 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione

7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione (PubChem CID 11497051) has the molecular formula C23H30BrN5O3 and a molecular weight of 504.43 g/mol. Its IUPAC name is 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione
PubChem CID11497051
Molecular FormulaC23H30BrN5O3
Molecular Weight504.43 g/mol
Exact Mass503.15
IUPAC Name7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(Br)c2)n(CC)c1=O
InChIInChI=1S/C23H30BrN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
InChIKeyONQSPLISPVBGKL-UHFFFAOYSA-N
XLogP3.96
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione (CID 11497051) is 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(Br)c2)n(CC)c1=O.
What is the InChIKey of 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione?
The InChIKey is ONQSPLISPVBGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26).
What are the key properties of 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione?
7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione has a molecular weight of 504.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione is sourced from PubChem (CID 11497051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).