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

C23H31N5O3 — CID 23527107

IUPAC8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2cccc(OC)c2)n(CC)c1=O
InChIInChI=1S/C23H31N5O3/c1-4-26-20-19(21(29)27(5-2)23(26)30)28(15-16-10-9-13-18(14-16)31-3)22(25-20)24-17-11-7-6-8-12-17/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,24,25)
InChIKeyKBUQLIFMRQMDGG-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.20
Rot. Bonds7

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

8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 23527107) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID23527107
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2cccc(OC)c2)n(CC)c1=O
InChIInChI=1S/C23H31N5O3/c1-4-26-20-19(21(29)27(5-2)23(26)30)28(15-16-10-9-13-18(14-16)31-3)22(25-20)24-17-11-7-6-8-12-17/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,24,25)
InChIKeyKBUQLIFMRQMDGG-UHFFFAOYSA-N
XLogP3.20
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.20
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-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione (CID 23527107) is 8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2cccc(OC)c2)n(CC)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is KBUQLIFMRQMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-4-26-20-19(21(29)27(5-2)23(26)30)28(15-16-10-9-13-18(14-16)31-3)22(25-20)24-17-11-7-6-8-12-17/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,24,25).
What are the key properties of 8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
8-(cyclohexylamino)-1,3-diethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 425.53 g/mol, XLogP of 3.20, 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-[(3-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 23527107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).