7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione

C27H34FN7O3 — CID 66995904

IUPAC7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCN(CC)CCO)n(CCc2ccccc2F)c1=O
InChIInChI=1S/C27H34FN7O3/c1-3-12-35-26(37)24-25(34(27(35)38)13-9-20-7-5-6-8-22(20)28)31-23(18-21-19-29-10-11-30-21)33(24)15-14-32(4-2)16-17-36/h5-8,10-11,19,36H,3-4,9,12-18H2,1-2H3
InChIKeyZGDVCXFDZALVMW-UHFFFAOYSA-N
MW523.61 g/mol
LogP1.85
Rot. Bonds13

About 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione

7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione (PubChem CID 66995904) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
PubChem CID66995904
Molecular FormulaC27H34FN7O3
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Name7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCN(CC)CCO)n(CCc2ccccc2F)c1=O
InChIInChI=1S/C27H34FN7O3/c1-3-12-35-26(37)24-25(34(27(35)38)13-9-20-7-5-6-8-22(20)28)31-23(18-21-19-29-10-11-30-21)33(24)15-14-32(4-2)16-17-36/h5-8,10-11,19,36H,3-4,9,12-18H2,1-2H3
InChIKeyZGDVCXFDZALVMW-UHFFFAOYSA-N
XLogP1.85
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione (CID 66995904) is 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCN(CC)CCO)n(CCc2ccccc2F)c1=O.
What is the InChIKey of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The InChIKey is ZGDVCXFDZALVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-3-12-35-26(37)24-25(34(27(35)38)13-9-20-7-5-6-8-22(20)28)31-23(18-21-19-29-10-11-30-21)33(24)15-14-32(4-2)16-17-36/h5-8,10-11,19,36H,3-4,9,12-18H2,1-2H3.
What are the key properties of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione has a molecular weight of 523.61 g/mol, XLogP of 1.85, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 66995904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).