7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione

C17H20FN5O3 — CID 1206787

IUPAC7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1
InChIInChI=1S/C17H20FN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1
InChIKeyOEZDCUHVIRTMMU-SNVBAGLBSA-N
MW361.38 g/mol
LogP0.41
Rot. Bonds5

About 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione

7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione (PubChem CID 1206787) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
PubChem CID1206787
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1
InChIInChI=1S/C17H20FN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1
InChIKeyOEZDCUHVIRTMMU-SNVBAGLBSA-N
XLogP0.41
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23959062
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129250003
7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 4308825
8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4874777
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7006946

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione (CID 1206787) is 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione is C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OEZDCUHVIRTMMU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1.
What are the key properties of 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 361.38 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1206787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).