8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine

C23H32N4 — CID 18001430

IUPAC8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine
SMILESCCCCC(CC)n1c(CC)nc2c(-c3c(C)cc(C)cc3C)ncnc21
InChIInChI=1S/C23H32N4/c1-7-10-11-18(8-2)27-19(9-3)26-22-21(24-14-25-23(22)27)20-16(5)12-15(4)13-17(20)6/h12-14,18H,7-11H2,1-6H3
InChIKeyDHZVKJGAMYUINQ-UHFFFAOYSA-N
MW364.54 g/mol
LogP6.12
Rot. Bonds7

About 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine

8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine (PubChem CID 18001430) has the molecular formula C23H32N4 and a molecular weight of 364.54 g/mol. Its IUPAC name is 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine.

Molecular Properties

Compound Name8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine
PubChem CID18001430
Molecular FormulaC23H32N4
Molecular Weight364.54 g/mol
Exact Mass364.26
IUPAC Name8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine
SMILESCCCCC(CC)n1c(CC)nc2c(-c3c(C)cc(C)cc3C)ncnc21
InChIInChI=1S/C23H32N4/c1-7-10-11-18(8-2)27-19(9-3)26-22-21(24-14-25-23(22)27)20-16(5)12-15(4)13-17(20)6/h12-14,18H,7-11H2,1-6H3
InChIKeyDHZVKJGAMYUINQ-UHFFFAOYSA-N
XLogP6.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine?
The IUPAC name of 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine (CID 18001430) is 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine.
What is the SMILES notation for 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine?
The canonical SMILES for 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine is CCCCC(CC)n1c(CC)nc2c(-c3c(C)cc(C)cc3C)ncnc21.
What is the InChIKey of 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine?
The InChIKey is DHZVKJGAMYUINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4/c1-7-10-11-18(8-2)27-19(9-3)26-22-21(24-14-25-23(22)27)20-16(5)12-15(4)13-17(20)6/h12-14,18H,7-11H2,1-6H3.
What are the key properties of 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine?
8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine has a molecular weight of 364.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine is sourced from PubChem (CID 18001430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).