8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione

C31H42N6O3 — CID 11318783

IUPAC8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione
SMILESCCCCCn1c(=O)c2c(nc(Cc3cccc(N)c3)n2CCNCC(O)CC)n(CCc2ccccc2)c1=O
InChIInChI=1S/C31H42N6O3/c1-3-5-9-17-37-30(39)28-29(36(31(37)40)18-15-23-11-7-6-8-12-23)34-27(21-24-13-10-14-25(32)20-24)35(28)19-16-33-22-26(38)4-2/h6-8,10-14,20,26,33,38H,3-5,9,15-19,21-22,32H2,1-2H3
InChIKeyDDHMYCYZLQNQPS-UHFFFAOYSA-N
MW546.72 g/mol
LogP3.33
Rot. Bonds15

About 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione

8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione (PubChem CID 11318783) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione
PubChem CID11318783
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC Name8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione
SMILESCCCCCn1c(=O)c2c(nc(Cc3cccc(N)c3)n2CCNCC(O)CC)n(CCc2ccccc2)c1=O
InChIInChI=1S/C31H42N6O3/c1-3-5-9-17-37-30(39)28-29(36(31(37)40)18-15-23-11-7-6-8-12-23)34-27(21-24-13-10-14-25(32)20-24)35(28)19-16-33-22-26(38)4-2/h6-8,10-14,20,26,33,38H,3-5,9,15-19,21-22,32H2,1-2H3
InChIKeyDDHMYCYZLQNQPS-UHFFFAOYSA-N
XLogP3.33
TPSA120.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione
CID 66995676
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
CID 66995909
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
CID 66996348
4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid
CID 91070317
3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66995859
3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66995870
3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66996437
3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione
CID 66996432
3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
CID 66995902
3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione
CID 67268871
6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide
CID 68998604
4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid
CID 91542732

Frequently Asked Questions

What is the IUPAC name of 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione (CID 11318783) is 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione is CCCCCn1c(=O)c2c(nc(Cc3cccc(N)c3)n2CCNCC(O)CC)n(CCc2ccccc2)c1=O.
What is the InChIKey of 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione?
The InChIKey is DDHMYCYZLQNQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-3-5-9-17-37-30(39)28-29(36(31(37)40)18-15-23-11-7-6-8-12-23)34-27(21-24-13-10-14-25(32)20-24)35(28)19-16-33-22-26(38)4-2/h6-8,10-14,20,26,33,38H,3-5,9,15-19,21-22,32H2,1-2H3.
What are the key properties of 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione?
8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione has a molecular weight of 546.72 g/mol, XLogP of 3.33, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 11318783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).