8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione

C24H33N5O3 — CID 23527108

IUPAC8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(C)c2)n(CC)c1=O
InChIInChI=1S/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26)
InChIKeyLNMMIHALCZCLQS-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.51
Rot. Bonds7

About 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione

8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 23527108) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione
PubChem CID23527108
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(C)c2)n(CC)c1=O
InChIInChI=1S/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26)
InChIKeyLNMMIHALCZCLQS-UHFFFAOYSA-N
XLogP3.51
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione (CID 23527108) is 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(C)c2)n(CC)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is LNMMIHALCZCLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26).
What are the key properties of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione?
8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 439.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 23527108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).