8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione

C26H36N6O3S — CID 66996349

IUPAC8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCN2C=CSC2)c1=O
InChIInChI=1S/C26H36N6O3S/c1-3-10-32-25(34)23-24(31(26(32)35)14-12-29-16-18-36-20-29)27-22(19-21-8-6-5-7-9-21)30(23)13-11-28(4-2)15-17-33/h5-9,16,18,33H,3-4,10-15,17,19-20H2,1-2H3
InChIKeyVAKXJPRFHQQFPJ-UHFFFAOYSA-N
MW512.68 g/mol
LogP2.15
Rot. Bonds13

About 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione (PubChem CID 66996349) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
PubChem CID66996349
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC Name8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCN2C=CSC2)c1=O
InChIInChI=1S/C26H36N6O3S/c1-3-10-32-25(34)23-24(31(26(32)35)14-12-29-16-18-36-20-29)27-22(19-21-8-6-5-7-9-21)30(23)13-11-28(4-2)15-17-33/h5-9,16,18,33H,3-4,10-15,17,19-20H2,1-2H3
InChIKeyVAKXJPRFHQQFPJ-UHFFFAOYSA-N
XLogP2.15
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
The IUPAC name of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione (CID 66996349) is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCN2C=CSC2)c1=O.
What is the InChIKey of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
The InChIKey is VAKXJPRFHQQFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-3-10-32-25(34)23-24(31(26(32)35)14-12-29-16-18-36-20-29)27-22(19-21-8-6-5-7-9-21)30(23)13-11-28(4-2)15-17-33/h5-9,16,18,33H,3-4,10-15,17,19-20H2,1-2H3.
What are the key properties of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione has a molecular weight of 512.68 g/mol, XLogP of 2.15, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 66996349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).