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

C21H27N5O3 — CID 11675647

IUPAC8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O
InChIInChI=1S/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)
InChIKeyGYEWFSWZUVZOMC-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.51
Rot. Bonds6

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

8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione (PubChem CID 11675647) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
PubChem CID11675647
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O
InChIInChI=1S/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)
InChIKeyGYEWFSWZUVZOMC-UHFFFAOYSA-N
XLogP2.51
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione (CID 11675647) is 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O.
What is the InChIKey of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
The InChIKey is GYEWFSWZUVZOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23).
What are the key properties of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione?
8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 11675647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).