7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione

C29H29FN6O3 — CID 118723799

IUPAC7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione
SMILESCCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C29H29FN6O3/c1-4-35-25-27(34(3)29(38)36(28(25)37)19-20-8-12-22(30)13-9-20)32-26(35)21-10-14-23(15-11-21)39-18-17-33(2)24-7-5-6-16-31-24/h5-16H,4,17-19H2,1-3H3
InChIKeyZSGPEPYNCSWLTK-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.68
Rot. Bonds9

About 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione

7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione (PubChem CID 118723799) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione
PubChem CID118723799
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione
SMILESCCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C29H29FN6O3/c1-4-35-25-27(34(3)29(38)36(28(25)37)19-20-8-12-22(30)13-9-20)32-26(35)21-10-14-23(15-11-21)39-18-17-33(2)24-7-5-6-16-31-24/h5-16H,4,17-19H2,1-3H3
InChIKeyZSGPEPYNCSWLTK-UHFFFAOYSA-N
XLogP3.68
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione?
The IUPAC name of 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione (CID 118723799) is 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione?
The canonical SMILES for 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione is CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione?
The InChIKey is ZSGPEPYNCSWLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-4-35-25-27(34(3)29(38)36(28(25)37)19-20-8-12-22(30)13-9-20)32-26(35)21-10-14-23(15-11-21)39-18-17-33(2)24-7-5-6-16-31-24/h5-16H,4,17-19H2,1-3H3.
What are the key properties of 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione?
7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione has a molecular weight of 528.59 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]purine-2,6-dione is sourced from PubChem (CID 118723799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).