6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine

C15H19ClN4 — CID 46906548

IUPAC6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1cnc3c(Cl)ncnc31)C2
InChIInChI=1S/C15H19ClN4/c1-14(2)9-4-5-15(14,3)10(6-9)20-8-19-11-12(16)17-7-18-13(11)20/h7-10H,4-6H2,1-3H3/t9-,10-,15+/m1/s1
InChIKeyAJRZTPSWSUNWMD-FCHSOHFDSA-N
MW290.80 g/mol
LogP3.87
Rot. Bonds1

About 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine

6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine (PubChem CID 46906548) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine
PubChem CID46906548
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1cnc3c(Cl)ncnc31)C2
InChIInChI=1S/C15H19ClN4/c1-14(2)9-4-5-15(14,3)10(6-9)20-8-19-11-12(16)17-7-18-13(11)20/h7-10H,4-6H2,1-3H3/t9-,10-,15+/m1/s1
InChIKeyAJRZTPSWSUNWMD-FCHSOHFDSA-N
XLogP3.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine?
The IUPAC name of 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine (CID 46906548) is 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine.
What is the SMILES notation for 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine?
The canonical SMILES for 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1cnc3c(Cl)ncnc31)C2.
What is the InChIKey of 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine?
The InChIKey is AJRZTPSWSUNWMD-FCHSOHFDSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-14(2)9-4-5-15(14,3)10(6-9)20-8-19-11-12(16)17-7-18-13(11)20/h7-10H,4-6H2,1-3H3/t9-,10-,15+/m1/s1.
What are the key properties of 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine?
6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine has a molecular weight of 290.80 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]purine is sourced from PubChem (CID 46906548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).