8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione

C21H25F2N5O4 — CID 3629622

IUPAC8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)cc1)n2CCN1CCOCC1
InChIInChI=1S/C21H25F2N5O4/c1-2-7-28-18-16(19(29)25-21(28)30)27(9-8-26-10-12-31-13-11-26)17(24-18)14-3-5-15(6-4-14)32-20(22)23/h3-6,20H,2,7-13H2,1H3,(H,25,29,30)
InChIKeyLTJMUISIAVHNBX-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.90
Rot. Bonds8

About 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione

8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione (PubChem CID 3629622) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione
PubChem CID3629622
Molecular FormulaC21H25F2N5O4
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)cc1)n2CCN1CCOCC1
InChIInChI=1S/C21H25F2N5O4/c1-2-7-28-18-16(19(29)25-21(28)30)27(9-8-26-10-12-31-13-11-26)17(24-18)14-3-5-15(6-4-14)32-20(22)23/h3-6,20H,2,7-13H2,1H3,(H,25,29,30)
InChIKeyLTJMUISIAVHNBX-UHFFFAOYSA-N
XLogP1.90
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione with MolForge

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Related Compounds

Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
N-[2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethyl]-2-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenoxy]acetamide
CID 145977111
8-(4-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 10085373
8-[4-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66899873

Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione?
The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione (CID 3629622) is 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione?
The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)cc1)n2CCN1CCOCC1.
What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione?
The InChIKey is LTJMUISIAVHNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O4/c1-2-7-28-18-16(19(29)25-21(28)30)27(9-8-26-10-12-31-13-11-26)17(24-18)14-3-5-15(6-4-14)32-20(22)23/h3-6,20H,2,7-13H2,1H3,(H,25,29,30).
What are the key properties of 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione?
8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione has a molecular weight of 449.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(difluoromethoxy)phenyl]-7-(2-morpholin-4-ylethyl)-3-propylpurine-2,6-dione is sourced from PubChem (CID 3629622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).