8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione

C20H25N5O3 — CID 11625150

IUPAC8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c2nc(NC3CCCC3)n(Cc3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C20H25N5O3/c1-3-24-18(26)16-17(23-20(24)27)22-19(21-14-6-4-5-7-14)25(16)12-13-8-10-15(28-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3,(H,21,22)(H,23,27)
InChIKeyVZQUUQSTOJOVJX-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.32
Rot. Bonds6

About 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione

8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione (PubChem CID 11625150) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
PubChem CID11625150
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c2nc(NC3CCCC3)n(Cc3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C20H25N5O3/c1-3-24-18(26)16-17(23-20(24)27)22-19(21-14-6-4-5-7-14)25(16)12-13-8-10-15(28-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3,(H,21,22)(H,23,27)
InChIKeyVZQUUQSTOJOVJX-UHFFFAOYSA-N
XLogP2.32
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
The IUPAC name of 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione (CID 11625150) is 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
The canonical SMILES for 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione is CCn1c(=O)[nH]c2nc(NC3CCCC3)n(Cc3ccc(OC)cc3)c2c1=O.
What is the InChIKey of 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
The InChIKey is VZQUUQSTOJOVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-24-18(26)16-17(23-20(24)27)22-19(21-14-6-4-5-7-14)25(16)12-13-8-10-15(28-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3,(H,21,22)(H,23,27).
What are the key properties of 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione has a molecular weight of 383.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 11625150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).