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

C24H24F3N5O6 — CID 90402664

IUPAC1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCO)c(=O)n3C)cn1
InChIInChI=1S/C24H24F3N5O6/c1-15-6-7-16(13-28-15)14-32-19-20(30(2)23(35)31(8-9-33)21(19)34)29-22(32)37-11-10-36-17-4-3-5-18(12-17)38-24(25,26)27/h3-7,12-13,33H,8-11,14H2,1-2H3
InChIKeyUKNUFPSNTABUNN-UHFFFAOYSA-N
MW535.48 g/mol
LogP2.00
Rot. Bonds10

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

1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90402664) has the molecular formula C24H24F3N5O6 and a molecular weight of 535.48 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID90402664
Molecular FormulaC24H24F3N5O6
Molecular Weight535.48 g/mol
Exact Mass535.17
IUPAC Name1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCO)c(=O)n3C)cn1
InChIInChI=1S/C24H24F3N5O6/c1-15-6-7-16(13-28-15)14-32-19-20(30(2)23(35)31(8-9-33)21(19)34)29-22(32)37-11-10-36-17-4-3-5-18(12-17)38-24(25,26)27/h3-7,12-13,33H,8-11,14H2,1-2H3
InChIKeyUKNUFPSNTABUNN-UHFFFAOYSA-N
XLogP2.00
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90402664) is 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCO)c(=O)n3C)cn1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is UKNUFPSNTABUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O6/c1-15-6-7-16(13-28-15)14-32-19-20(30(2)23(35)31(8-9-33)21(19)34)29-22(32)37-11-10-36-17-4-3-5-18(12-17)38-24(25,26)27/h3-7,12-13,33H,8-11,14H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 535.48 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90402664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).