1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione

C25H30F3N5O3 — CID 175096640

IUPAC1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC4CCN(CC(F)(F)F)CC4)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C25H30F3N5O3/c1-4-32-22-21(23(34)33(5-2)24(32)35)30(3)20(29-22)11-8-17-6-9-18(10-7-17)36-19-12-14-31(15-13-19)16-25(26,27)28/h6-11,19H,4-5,12-16H2,1-3H3
InChIKeyGQEPCXRNNPGGAQ-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.51
Rot. Bonds7

About 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione

1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione (PubChem CID 175096640) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione
PubChem CID175096640
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC4CCN(CC(F)(F)F)CC4)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C25H30F3N5O3/c1-4-32-22-21(23(34)33(5-2)24(32)35)30(3)20(29-22)11-8-17-6-9-18(10-7-17)36-19-12-14-31(15-13-19)16-25(26,27)28/h6-11,19H,4-5,12-16H2,1-3H3
InChIKeyGQEPCXRNNPGGAQ-UHFFFAOYSA-N
XLogP3.51
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione (CID 175096640) is 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3ccc(OC4CCN(CC(F)(F)F)CC4)cc3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione?
The InChIKey is GQEPCXRNNPGGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-4-32-22-21(23(34)33(5-2)24(32)35)30(3)20(29-22)11-8-17-6-9-18(10-7-17)36-19-12-14-31(15-13-19)16-25(26,27)28/h6-11,19H,4-5,12-16H2,1-3H3.
What are the key properties of 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione?
1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione has a molecular weight of 505.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-[2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]ethenyl]purine-2,6-dione is sourced from PubChem (CID 175096640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).