1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol

C25H32N6O3 — CID 166684251

IUPAC1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol
SMILESCCC[C@H](COc1cccc2ccc(OC)cc12)N(C)c1ncnc2c1ncn2CCC(N)O
InChIInChI=1S/C25H32N6O3/c1-4-6-18(14-34-21-8-5-7-17-9-10-19(33-3)13-20(17)21)30(2)24-23-25(28-15-27-24)31(16-29-23)12-11-22(26)32/h5,7-10,13,15-16,18,22,32H,4,6,11-12,14,26H2,1-3H3/t18-,22?/m1/s1
InChIKeyFJZRJKMFIJYDAB-ZZWBGTBQSA-N
MW464.57 g/mol
LogP3.34
Rot. Bonds11

About 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol

1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol (PubChem CID 166684251) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol
PubChem CID166684251
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol
SMILESCCC[C@H](COc1cccc2ccc(OC)cc12)N(C)c1ncnc2c1ncn2CCC(N)O
InChIInChI=1S/C25H32N6O3/c1-4-6-18(14-34-21-8-5-7-17-9-10-19(33-3)13-20(17)21)30(2)24-23-25(28-15-27-24)31(16-29-23)12-11-22(26)32/h5,7-10,13,15-16,18,22,32H,4,6,11-12,14,26H2,1-3H3/t18-,22?/m1/s1
InChIKeyFJZRJKMFIJYDAB-ZZWBGTBQSA-N
XLogP3.34
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol?
The IUPAC name of 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol (CID 166684251) is 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol.
What is the SMILES notation for 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol?
The canonical SMILES for 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol is CCC[C@H](COc1cccc2ccc(OC)cc12)N(C)c1ncnc2c1ncn2CCC(N)O.
What is the InChIKey of 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol?
The InChIKey is FJZRJKMFIJYDAB-ZZWBGTBQSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-4-6-18(14-34-21-8-5-7-17-9-10-19(33-3)13-20(17)21)30(2)24-23-25(28-15-27-24)31(16-29-23)12-11-22(26)32/h5,7-10,13,15-16,18,22,32H,4,6,11-12,14,26H2,1-3H3/t18-,22?/m1/s1.
What are the key properties of 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol?
1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol has a molecular weight of 464.57 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol is sourced from PubChem (CID 166684251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).