1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione

C18H22FN5O3 — CID 3832290

IUPAC1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione
SMILESCCC(CO)Nc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H22FN5O3/c1-4-13(10-25)20-17-21-15-14(22(17)2)16(26)24(18(27)23(15)3)9-11-5-7-12(19)8-6-11/h5-8,13,25H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyYZXWRUYSXCUVOK-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.80
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione

1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 3832290) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID3832290
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione
SMILESCCC(CO)Nc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H22FN5O3/c1-4-13(10-25)20-17-21-15-14(22(17)2)16(26)24(18(27)23(15)3)9-11-5-7-12(19)8-6-11/h5-8,13,25H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyYZXWRUYSXCUVOK-UHFFFAOYSA-N
XLogP0.80
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CID 5489638
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-(2-Hydroxyethyl)-3-methyl-8-{(2E)-2-[(2E)-1-methyl-3-phenyl-2-propenylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione
CID 6181239
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione (CID 3832290) is 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione is CCC(CO)Nc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is YZXWRUYSXCUVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-4-13(10-25)20-17-21-15-14(22(17)2)16(26)24(18(27)23(15)3)9-11-5-7-12(19)8-6-11/h5-8,13,25H,4,9-10H2,1-3H3,(H,20,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 375.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3832290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).