N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine

C18H19N5O — CID 71458047

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine
SMILESc1ccc(Oc2nc(NC3CC4CCC3C4)c3[nH]cnc3n2)cc1
InChIInChI=1S/C18H19N5O/c1-2-4-13(5-3-1)24-18-22-16-15(19-10-20-16)17(23-18)21-14-9-11-6-7-12(14)8-11/h1-5,10-12,14H,6-9H2,(H2,19,20,21,22,23)
InChIKeyPNRSPEFTETXGNF-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.75
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine

N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine (PubChem CID 71458047) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine
PubChem CID71458047
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine
SMILESc1ccc(Oc2nc(NC3CC4CCC3C4)c3[nH]cnc3n2)cc1
InChIInChI=1S/C18H19N5O/c1-2-4-13(5-3-1)24-18-22-16-15(19-10-20-16)17(23-18)21-14-9-11-6-7-12(14)8-11/h1-5,10-12,14H,6-9H2,(H2,19,20,21,22,23)
InChIKeyPNRSPEFTETXGNF-UHFFFAOYSA-N
XLogP3.75
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine (CID 71458047) is N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine is c1ccc(Oc2nc(NC3CC4CCC3C4)c3[nH]cnc3n2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine?
The InChIKey is PNRSPEFTETXGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-2-4-13(5-3-1)24-18-22-16-15(19-10-20-16)17(23-18)21-14-9-11-6-7-12(14)8-11/h1-5,10-12,14H,6-9H2,(H2,19,20,21,22,23).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine?
N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine has a molecular weight of 321.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-phenoxy-7H-purin-6-amine is sourced from PubChem (CID 71458047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).