8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione

C23H30FN5O2 — CID 143302384

IUPAC8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCC1=CCC=CC(F)=C1Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30FN5O2/c1-4-15-10-8-9-13-18(24)17(15)14-29-19-20(27(2)23(31)28(3)21(19)30)26-22(29)25-16-11-6-5-7-12-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,25,26)
InChIKeyADVAAAXMZNPOIA-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.70
Rot. Bonds5

About 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione

8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 143302384) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID143302384
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCC1=CCC=CC(F)=C1Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30FN5O2/c1-4-15-10-8-9-13-18(24)17(15)14-29-19-20(27(2)23(31)28(3)21(19)30)26-22(29)25-16-11-6-5-7-12-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,25,26)
InChIKeyADVAAAXMZNPOIA-UHFFFAOYSA-N
XLogP3.70
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 143302384) is 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione is CCC1=CCC=CC(F)=C1Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ADVAAAXMZNPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-4-15-10-8-9-13-18(24)17(15)14-29-19-20(27(2)23(31)28(3)21(19)30)26-22(29)25-16-11-6-5-7-12-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 427.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-7-[(7-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 143302384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).