3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H24F3N5O5 — CID 90402475

IUPAC3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C)nc1
InChIInChI=1S/C24H24F3N5O5/c1-3-30-20-19(21(34)31(23(30)35)10-5-11-33)32(14-16-9-8-15(2)28-13-16)22(29-20)36-17-6-4-7-18(12-17)37-24(25,26)27/h4,6-9,12-13,33H,3,5,10-11,14H2,1-2H3
InChIKeyBCJFHDQFCQTRGB-UHFFFAOYSA-N
MW519.48 g/mol
LogP3.20
Rot. Bonds9

About 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402475) has the molecular formula C24H24F3N5O5 and a molecular weight of 519.48 g/mol. Its IUPAC name is 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402475
Molecular FormulaC24H24F3N5O5
Molecular Weight519.48 g/mol
Exact Mass519.17
IUPAC Name3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C)nc1
InChIInChI=1S/C24H24F3N5O5/c1-3-30-20-19(21(34)31(23(30)35)10-5-11-33)32(14-16-9-8-15(2)28-13-16)22(29-20)36-17-6-4-7-18(12-17)37-24(25,26)27/h4,6-9,12-13,33H,3,5,10-11,14H2,1-2H3
InChIKeyBCJFHDQFCQTRGB-UHFFFAOYSA-N
XLogP3.20
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402475) is 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C)nc1.
What is the InChIKey of 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is BCJFHDQFCQTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O5/c1-3-30-20-19(21(34)31(23(30)35)10-5-11-33)32(14-16-9-8-15(2)28-13-16)22(29-20)36-17-6-4-7-18(12-17)37-24(25,26)27/h4,6-9,12-13,33H,3,5,10-11,14H2,1-2H3.
What are the key properties of 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 519.48 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).