1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol

C18H21N5O2 — CID 111795399

IUPAC1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol
SMILESCOc1cccc(C(O)Cn2cnc3c(N4CCCC4)ncnc32)c1
InChIInChI=1S/C18H21N5O2/c1-25-14-6-4-5-13(9-14)15(24)10-23-12-21-16-17(19-11-20-18(16)23)22-7-2-3-8-22/h4-6,9,11-12,15,24H,2-3,7-8,10H2,1H3
InChIKeyHVCYSLNRCYDOOD-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.17
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol

1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol (PubChem CID 111795399) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol
PubChem CID111795399
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol
SMILESCOc1cccc(C(O)Cn2cnc3c(N4CCCC4)ncnc32)c1
InChIInChI=1S/C18H21N5O2/c1-25-14-6-4-5-13(9-14)15(24)10-23-12-21-16-17(19-11-20-18(16)23)22-7-2-3-8-22/h4-6,9,11-12,15,24H,2-3,7-8,10H2,1H3
InChIKeyHVCYSLNRCYDOOD-UHFFFAOYSA-N
XLogP2.17
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 163513342
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2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 112706792
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanol
CID 63165585
(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100727655
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 155981248
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CID 78966951
(1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
CID 98764226
2-(4-hydroxyiminopiperidin-1-yl)-1-(3-methoxyphenyl)ethanol
CID 81134999
(1R)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethanol;hydrochloride
CID 70591371

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol?
The IUPAC name of 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol (CID 111795399) is 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol is COc1cccc(C(O)Cn2cnc3c(N4CCCC4)ncnc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol?
The InChIKey is HVCYSLNRCYDOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-25-14-6-4-5-13(9-14)15(24)10-23-12-21-16-17(19-11-20-18(16)23)22-7-2-3-8-22/h4-6,9,11-12,15,24H,2-3,7-8,10H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol?
1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol has a molecular weight of 339.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol is sourced from PubChem (CID 111795399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).