2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol

C23H32N5O3+ — CID 54167601

IUPAC2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol
SMILESCCNc1nc[n+](Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)O)[nH]c12
InChIInChI=1S/C23H31N5O3/c1-5-24-20-19-21(27-22(26-19)23(2,3)29)28(14-25-20)13-15-10-11-17(30-4)18(12-15)31-16-8-6-7-9-16/h10-12,14,16,29H,5-9,13H2,1-4H3,(H,24,26,27)/p+1
InChIKeyKEECGEZSERNPHN-UHFFFAOYSA-O
MW426.54 g/mol
LogP3.28
Rot. Bonds8

About 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol

2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol (PubChem CID 54167601) has the molecular formula C23H32N5O3+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol
PubChem CID54167601
Molecular FormulaC23H32N5O3+
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC Name2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol
SMILESCCNc1nc[n+](Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)O)[nH]c12
InChIInChI=1S/C23H31N5O3/c1-5-24-20-19-21(27-22(26-19)23(2,3)29)28(14-25-20)13-15-10-11-17(30-4)18(12-15)31-16-8-6-7-9-16/h10-12,14,16,29H,5-9,13H2,1-4H3,(H,24,26,27)/p+1
InChIKeyKEECGEZSERNPHN-UHFFFAOYSA-O
XLogP3.28
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol with MolForge

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Related Compounds

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine
CID 54170215
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol
CID 135449931
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
CID 18473646
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135481044
1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethoxy-6-methylpyrimidin-5-yl]acetamide
CID 10273239
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine
CID 135440182
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
2-cyclopentyloxy-4-ethyl-1-methoxybenzene;2-cyclopentyloxy-1-methoxy-4-methylbenzene;2-(cyclopropylmethoxy)-1-methoxy-4-methylbenzene
CID 158580176
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-2,7-dihydropurin-6-amine
CID 141034102
N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(ethylamino)-N-methylbenzohydrazide;hydrochloride
CID 142661692

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol?
The IUPAC name of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol (CID 54167601) is 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol?
The canonical SMILES for 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol is CCNc1nc[n+](Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)O)[nH]c12.
What is the InChIKey of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol?
The InChIKey is KEECGEZSERNPHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5O3/c1-5-24-20-19-21(27-22(26-19)23(2,3)29)28(14-25-20)13-15-10-11-17(30-4)18(12-15)31-16-8-6-7-9-16/h10-12,14,16,29H,5-9,13H2,1-4H3,(H,24,26,27)/p+1.
What are the key properties of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol?
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol has a molecular weight of 426.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol is sourced from PubChem (CID 54167601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).