7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione

C22H29ClN4O3 — CID 123505460

IUPAC7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione
SMILESCCCCCc1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O3/c1-3-5-6-8-18-24-20-19(27(18)15-16-9-11-17(23)12-10-16)21(29)26(13-7-14-28)22(30)25(20)4-2/h9-12,28H,3-8,13-15H2,1-2H3
InChIKeyFGCFYGLCXWLOEX-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.20
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione (PubChem CID 123505460) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione
PubChem CID123505460
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione
SMILESCCCCCc1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O3/c1-3-5-6-8-18-24-20-19(27(18)15-16-9-11-17(23)12-10-16)21(29)26(13-7-14-28)22(30)25(20)4-2/h9-12,28H,3-8,13-15H2,1-2H3
InChIKeyFGCFYGLCXWLOEX-UHFFFAOYSA-N
XLogP3.20
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione
CID 129112432
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-(2-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 129113073
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
CID 149164903
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725
8-pentyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54399430
CID 123831791
CID 123831791
3-(2-methoxyethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54113305
1-(2-aminoethyl)-3,7-diethyl-8-propylpurine-2,6-dione
CID 82466550

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione (CID 123505460) is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione is CCCCCc1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione?
The InChIKey is FGCFYGLCXWLOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-3-5-6-8-18-24-20-19(27(18)15-16-9-11-17(23)12-10-16)21(29)26(13-7-14-28)22(30)25(20)4-2/h9-12,28H,3-8,13-15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione has a molecular weight of 432.95 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione is sourced from PubChem (CID 123505460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).