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

C17H19F2N5O3 — CID 129250003

IUPAC1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESC[C@H](O)CNc1nc2c(c(=O)n(Cc3ccc(F)c(F)c3)c(=O)n2C)n1C
InChIInChI=1S/C17H19F2N5O3/c1-9(25)7-20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)8-10-4-5-11(18)12(19)6-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)/t9-/m0/s1
InChIKeyURIHPLBIKVFZQM-VIFPVBQESA-N
MW379.37 g/mol
LogP0.55
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129250003) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
PubChem CID129250003
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESC[C@H](O)CNc1nc2c(c(=O)n(Cc3ccc(F)c(F)c3)c(=O)n2C)n1C
InChIInChI=1S/C17H19F2N5O3/c1-9(25)7-20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)8-10-4-5-11(18)12(19)6-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)/t9-/m0/s1
InChIKeyURIHPLBIKVFZQM-VIFPVBQESA-N
XLogP0.55
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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

Analyze 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione (CID 129250003) is 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione is C[C@H](O)CNc1nc2c(c(=O)n(Cc3ccc(F)c(F)c3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is URIHPLBIKVFZQM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19F2N5O3/c1-9(25)7-20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)8-10-4-5-11(18)12(19)6-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)/t9-/m0/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 379.37 g/mol, XLogP of 0.55, 5 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-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129250003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).