3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine

C20H20N6O — CID 44570333

IUPAC3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCCOc2ccccc2)c1
InChIInChI=1S/C20H20N6O/c21-15-6-4-7-16(12-15)25-19-18-20(23-13-22-19)26(14-24-18)10-5-11-27-17-8-2-1-3-9-17/h1-4,6-9,12-14H,5,10-11,21H2,(H,22,23,25)
InChIKeyUAEXDOUDZOFAIB-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.62
Rot. Bonds7

About 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine

3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine (PubChem CID 44570333) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine
PubChem CID44570333
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCCOc2ccccc2)c1
InChIInChI=1S/C20H20N6O/c21-15-6-4-7-16(12-15)25-19-18-20(23-13-22-19)26(14-24-18)10-5-11-27-17-8-2-1-3-9-17/h1-4,6-9,12-14H,5,10-11,21H2,(H,22,23,25)
InChIKeyUAEXDOUDZOFAIB-UHFFFAOYSA-N
XLogP3.62
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine (CID 44570333) is 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2ncn3CCCOc2ccccc2)c1.
What is the InChIKey of 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine?
The InChIKey is UAEXDOUDZOFAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c21-15-6-4-7-16(12-15)25-19-18-20(23-13-22-19)26(14-24-18)10-5-11-27-17-8-2-1-3-9-17/h1-4,6-9,12-14H,5,10-11,21H2,(H,22,23,25).
What are the key properties of 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine?
3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine has a molecular weight of 360.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[9-(3-phenoxypropyl)purin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 44570333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).