8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine

C20H34N6O3 — CID 77241502

IUPAC8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine
SMILESCCCC(C)Oc1nc(N)c2nc(OC)n(CCCNCCC3CCCO3)c2n1
InChIInChI=1S/C20H34N6O3/c1-4-7-14(2)29-19-24-17(21)16-18(25-19)26(20(23-16)27-3)12-6-10-22-11-9-15-8-5-13-28-15/h14-15,22H,4-13H2,1-3H3,(H2,21,24,25)
InChIKeyJDKDIVLOKMYLDI-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.53
Rot. Bonds12

About 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine

8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine (PubChem CID 77241502) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine.

Molecular Properties

Compound Name8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine
PubChem CID77241502
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine
SMILESCCCC(C)Oc1nc(N)c2nc(OC)n(CCCNCCC3CCCO3)c2n1
InChIInChI=1S/C20H34N6O3/c1-4-7-14(2)29-19-24-17(21)16-18(25-19)26(20(23-16)27-3)12-6-10-22-11-9-15-8-5-13-28-15/h14-15,22H,4-13H2,1-3H3,(H2,21,24,25)
InChIKeyJDKDIVLOKMYLDI-UHFFFAOYSA-N
XLogP2.53
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.53
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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Related Compounds

8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]-2-[(2S)-pentan-2-yl]oxypurin-6-amine
CID 67211502
2-N-butyl-8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]purine-2,6-diamine
CID 67211731
8-methoxy-9-[2-(oxolan-3-yl)ethyl]-2-pentan-2-yloxypurin-6-amine
CID 76597297
2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine
CID 67211919
benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate
CID 76754639
6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 44815650
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
2-cyclobutyloxy-8-methoxy-9-(4-piperidin-1-ylbutyl)purin-6-amine
CID 66727010
6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 44623938
2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine
CID 67183904
N-[2-(oxolan-2-yl)ethyl]nonan-1-amine
CID 61039120
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine?
The IUPAC name of 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine (CID 77241502) is 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine.
What is the SMILES notation for 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine?
The canonical SMILES for 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine is CCCC(C)Oc1nc(N)c2nc(OC)n(CCCNCCC3CCCO3)c2n1.
What is the InChIKey of 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine?
The InChIKey is JDKDIVLOKMYLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-4-7-14(2)29-19-24-17(21)16-18(25-19)26(20(23-16)27-3)12-6-10-22-11-9-15-8-5-13-28-15/h14-15,22H,4-13H2,1-3H3,(H2,21,24,25).
What are the key properties of 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine?
8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine has a molecular weight of 406.53 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine is sourced from PubChem (CID 77241502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).