3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine

C19H17FN6O — CID 44570301

IUPAC3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCOc2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN6O/c20-13-4-6-16(7-5-13)27-9-8-26-12-24-17-18(22-11-23-19(17)26)25-15-3-1-2-14(21)10-15/h1-7,10-12H,8-9,21H2,(H,22,23,25)
InChIKeyHNKUFSCJHWXZBE-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.37
Rot. Bonds6

About 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine

3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine (PubChem CID 44570301) has the molecular formula C19H17FN6O and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine
PubChem CID44570301
Molecular FormulaC19H17FN6O
Molecular Weight364.38 g/mol
Exact Mass364.14
IUPAC Name3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCOc2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN6O/c20-13-4-6-16(7-5-13)27-9-8-26-12-24-17-18(22-11-23-19(17)26)25-15-3-1-2-14(21)10-15/h1-7,10-12H,8-9,21H2,(H,22,23,25)
InChIKeyHNKUFSCJHWXZBE-UHFFFAOYSA-N
XLogP3.37
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine (CID 44570301) is 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2ncn3CCOc2ccc(F)cc2)c1.
What is the InChIKey of 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
The InChIKey is HNKUFSCJHWXZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O/c20-13-4-6-16(7-5-13)27-9-8-26-12-24-17-18(22-11-23-19(17)26)25-15-3-1-2-14(21)10-15/h1-7,10-12H,8-9,21H2,(H,22,23,25).
What are the key properties of 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine has a molecular weight of 364.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 44570301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).