N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine

C15H20N8O — CID 125420691

IUPACN'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine
SMILESCCn1cnc2c(NCCCNc3cc(OC)ncn3)ncnc21
InChIInChI=1S/C15H20N8O/c1-3-23-10-22-13-14(20-9-21-15(13)23)17-6-4-5-16-11-7-12(24-2)19-8-18-11/h7-10H,3-6H2,1-2H3,(H,16,18,19)(H,17,20,21)
InChIKeyOOFQNHMAJMALSK-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.56
Rot. Bonds8

About N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine

N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine (PubChem CID 125420691) has the molecular formula C15H20N8O and a molecular weight of 328.38 g/mol. Its IUPAC name is N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine
PubChem CID125420691
Molecular FormulaC15H20N8O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC NameN'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine
SMILESCCn1cnc2c(NCCCNc3cc(OC)ncn3)ncnc21
InChIInChI=1S/C15H20N8O/c1-3-23-10-22-13-14(20-9-21-15(13)23)17-6-4-5-16-11-7-12(24-2)19-8-18-11/h7-10H,3-6H2,1-2H3,(H,16,18,19)(H,17,20,21)
InChIKeyOOFQNHMAJMALSK-UHFFFAOYSA-N
XLogP1.56
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine (CID 125420691) is N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine is CCn1cnc2c(NCCCNc3cc(OC)ncn3)ncnc21.
What is the InChIKey of N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is OOFQNHMAJMALSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O/c1-3-23-10-22-13-14(20-9-21-15(13)23)17-6-4-5-16-11-7-12(24-2)19-8-18-11/h7-10H,3-6H2,1-2H3,(H,16,18,19)(H,17,20,21).
What are the key properties of N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine?
N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 328.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9-ethylpurin-6-yl)-N-(6-methoxypyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 125420691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).