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

C22H29N5O3 — CID 10070215

IUPAC8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O
InChIInChI=1S/C22H29N5O3/c1-3-25-19-18(20(29)26(4-2)22(25)30)27(14-15-10-12-17(28)13-11-15)21(24-19)23-16-8-6-5-7-9-16/h10-13,16,28H,3-9,14H2,1-2H3,(H,23,24)
InChIKeyREXDABZXHFOGCH-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.90
Rot. Bonds6

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

8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione (PubChem CID 10070215) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
PubChem CID10070215
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O
InChIInChI=1S/C22H29N5O3/c1-3-25-19-18(20(29)26(4-2)22(25)30)27(14-15-10-12-17(28)13-11-15)21(24-19)23-16-8-6-5-7-9-16/h10-13,16,28H,3-9,14H2,1-2H3,(H,23,24)
InChIKeyREXDABZXHFOGCH-UHFFFAOYSA-N
XLogP2.90
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione (CID 10070215) is 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
The InChIKey is REXDABZXHFOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-25-19-18(20(29)26(4-2)22(25)30)27(14-15-10-12-17(28)13-11-15)21(24-19)23-16-8-6-5-7-9-16/h10-13,16,28H,3-9,14H2,1-2H3,(H,23,24).
What are the key properties of 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione has a molecular weight of 411.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 10070215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).