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

C24H33N5O2 — CID 11611568

IUPAC7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O
InChIInChI=1S/C24H33N5O2/c1-4-27-22(30)20-21(29(24(27)31)15-17(2)3)26-23(25-19-13-9-6-10-14-19)28(20)16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19H,4,6,9-10,13-16H2,1-3H3,(H,25,26)
InChIKeyYWXNLVHKVCCOGG-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.83
Rot. Bonds7

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

7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 11611568) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID11611568
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O
InChIInChI=1S/C24H33N5O2/c1-4-27-22(30)20-21(29(24(27)31)15-17(2)3)26-23(25-19-13-9-6-10-14-19)28(20)16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19H,4,6,9-10,13-16H2,1-3H3,(H,25,26)
InChIKeyYWXNLVHKVCCOGG-UHFFFAOYSA-N
XLogP3.83
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione (CID 11611568) is 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(CC(C)C)c1=O.
What is the InChIKey of 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is YWXNLVHKVCCOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-4-27-22(30)20-21(29(24(27)31)15-17(2)3)26-23(25-19-13-9-6-10-14-19)28(20)16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19H,4,6,9-10,13-16H2,1-3H3,(H,25,26).
What are the key properties of 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione?
7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 423.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 11611568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).