9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine

C23H30N4 — CID 18001417

IUPAC9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine
SMILESCCCC(C1CC1)n1c(CC)nc2c(-c3c(C)cc(C)cc3C)ncnc21
InChIInChI=1S/C23H30N4/c1-6-8-18(17-9-10-17)27-19(7-2)26-22-21(24-13-25-23(22)27)20-15(4)11-14(3)12-16(20)5/h11-13,17-18H,6-10H2,1-5H3
InChIKeyATDGIPDCLAQXLP-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.73
Rot. Bonds6

About 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine

9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine (PubChem CID 18001417) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine.

Molecular Properties

Compound Name9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine
PubChem CID18001417
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine
SMILESCCCC(C1CC1)n1c(CC)nc2c(-c3c(C)cc(C)cc3C)ncnc21
InChIInChI=1S/C23H30N4/c1-6-8-18(17-9-10-17)27-19(7-2)26-22-21(24-13-25-23(22)27)20-15(4)11-14(3)12-16(20)5/h11-13,17-18H,6-10H2,1-5H3
InChIKeyATDGIPDCLAQXLP-UHFFFAOYSA-N
XLogP5.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine?
The IUPAC name of 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine (CID 18001417) is 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine.
What is the SMILES notation for 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine?
The canonical SMILES for 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine is CCCC(C1CC1)n1c(CC)nc2c(-c3c(C)cc(C)cc3C)ncnc21.
What is the InChIKey of 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine?
The InChIKey is ATDGIPDCLAQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-6-8-18(17-9-10-17)27-19(7-2)26-22-21(24-13-25-23(22)27)20-15(4)11-14(3)12-16(20)5/h11-13,17-18H,6-10H2,1-5H3.
What are the key properties of 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine?
9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine has a molecular weight of 362.52 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine is sourced from PubChem (CID 18001417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).