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

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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).