1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

C20H21F2N5O4 — CID 112836367

IUPAC1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCC(Oc3ccc(F)cc3F)CC1)c(=O)n2C
InChIInChI=1S/C20H21F2N5O4/c1-24-11-23-18-17(24)19(29)27(20(30)25(18)2)10-16(28)26-7-5-13(6-8-26)31-15-4-3-12(21)9-14(15)22/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyJCIVHTCYHKGGIC-UHFFFAOYSA-N
MW433.42 g/mol
LogP0.78
Rot. Bonds4

About 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 112836367) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
PubChem CID112836367
Molecular FormulaC20H21F2N5O4
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCC(Oc3ccc(F)cc3F)CC1)c(=O)n2C
InChIInChI=1S/C20H21F2N5O4/c1-24-11-23-18-17(24)19(29)27(20(30)25(18)2)10-16(28)26-7-5-13(6-8-26)31-15-4-3-12(21)9-14(15)22/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyJCIVHTCYHKGGIC-UHFFFAOYSA-N
XLogP0.78
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione (CID 112836367) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC(=O)N1CCC(Oc3ccc(F)cc3F)CC1)c(=O)n2C.
What is the InChIKey of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is JCIVHTCYHKGGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c1-24-11-23-18-17(24)19(29)27(20(30)25(18)2)10-16(28)26-7-5-13(6-8-26)31-15-4-3-12(21)9-14(15)22/h3-4,9,11,13H,5-8,10H2,1-2H3.
What are the key properties of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione?
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 433.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 112836367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).