1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione

C17H19F2N5O3 — CID 129250720

IUPAC1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCCCO)nc2c1c(=O)n(Cc1ccc(F)c(F)c1)c(=O)n2C
InChIInChI=1S/C17H19F2N5O3/c1-22-13-14(21-16(22)20-6-3-7-25)23(2)17(27)24(15(13)26)9-10-4-5-11(18)12(19)8-10/h4-5,8,25H,3,6-7,9H2,1-2H3,(H,20,21)
InChIKeySGOCCDBCIRAELS-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.55
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione

1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 129250720) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID129250720
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCCCO)nc2c1c(=O)n(Cc1ccc(F)c(F)c1)c(=O)n2C
InChIInChI=1S/C17H19F2N5O3/c1-22-13-14(21-16(22)20-6-3-7-25)23(2)17(27)24(15(13)26)9-10-4-5-11(18)12(19)8-10/h4-5,8,25H,3,6-7,9H2,1-2H3,(H,20,21)
InChIKeySGOCCDBCIRAELS-UHFFFAOYSA-N
XLogP0.55
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129250003
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione
CID 129249677
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
CID 82464460

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione (CID 129250720) is 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione is Cn1c(NCCCO)nc2c1c(=O)n(Cc1ccc(F)c(F)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is SGOCCDBCIRAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3/c1-22-13-14(21-16(22)20-6-3-7-25)23(2)17(27)24(15(13)26)9-10-4-5-11(18)12(19)8-10/h4-5,8,25H,3,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 379.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129250720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).