7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione

C23H31N5O2 — CID 23527099

IUPAC7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O
InChIInChI=1S/C23H31N5O2/c1-4-26-21(29)19-20(28(23(26)30)14-16(2)3)25-22(24-18-12-8-9-13-18)27(19)15-17-10-6-5-7-11-17/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3,(H,24,25)
InChIKeyAUSYSKSPPBFBAO-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.44
Rot. Bonds7

About 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione

7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 23527099) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID23527099
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O
InChIInChI=1S/C23H31N5O2/c1-4-26-21(29)19-20(28(23(26)30)14-16(2)3)25-22(24-18-12-8-9-13-18)27(19)15-17-10-6-5-7-11-17/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3,(H,24,25)
InChIKeyAUSYSKSPPBFBAO-UHFFFAOYSA-N
XLogP3.44
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 11611568
4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 11685090
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
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
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
8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
CID 11625150
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 11453558
7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
CID 58959722

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione (CID 23527099) is 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O.
What is the InChIKey of 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is AUSYSKSPPBFBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-26-21(29)19-20(28(23(26)30)14-16(2)3)25-22(24-18-12-8-9-13-18)27(19)15-17-10-6-5-7-11-17/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3,(H,24,25).
What are the key properties of 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 409.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 23527099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).