7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one

C23H25N5O2 — CID 20828465

IUPAC7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one
SMILESCCn1c(NC(CO)Cc2ccccc2)nc2ncn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C23H25N5O2/c1-2-28-22(30)20-21(24-16-27(20)14-18-11-7-4-8-12-18)26-23(28)25-19(15-29)13-17-9-5-3-6-10-17/h3-12,16,19,29H,2,13-15H2,1H3,(H,25,26)
InChIKeyUWJWNHWKVIRSCI-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.68
Rot. Bonds8

About 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one

7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one (PubChem CID 20828465) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one.

Molecular Properties

Compound Name7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one
PubChem CID20828465
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one
SMILESCCn1c(NC(CO)Cc2ccccc2)nc2ncn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C23H25N5O2/c1-2-28-22(30)20-21(24-16-27(20)14-18-11-7-4-8-12-18)26-23(28)25-19(15-29)13-17-9-5-3-6-10-17/h3-12,16,19,29H,2,13-15H2,1H3,(H,25,26)
InChIKeyUWJWNHWKVIRSCI-UHFFFAOYSA-N
XLogP2.68
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-2-chloro-1-ethylpurin-6-one
CID 23403639
7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one
CID 18659399
7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one
CID 70094912
(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol
CID 101037900
3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methylpyrazin-2-one
CID 63260482
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
4-chloro-5-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methylpyridazin-3-one
CID 115612275
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268
2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol
CID 87939775
2-[(3-chloro-2-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261066
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one?
The IUPAC name of 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one (CID 20828465) is 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one.
What is the SMILES notation for 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one?
The canonical SMILES for 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one is CCn1c(NC(CO)Cc2ccccc2)nc2ncn(Cc3ccccc3)c2c1=O.
What is the InChIKey of 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one?
The InChIKey is UWJWNHWKVIRSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-28-22(30)20-21(24-16-27(20)14-18-11-7-4-8-12-18)26-23(28)25-19(15-29)13-17-9-5-3-6-10-17/h3-12,16,19,29H,2,13-15H2,1H3,(H,25,26).
What are the key properties of 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one?
7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one has a molecular weight of 403.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-ethyl-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-6-one is sourced from PubChem (CID 20828465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).