2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol

C12H13N5OS — CID 133403413

IUPAC2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol
SMILESOCCN(Cc1ccsc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H13N5OS/c18-3-2-17(5-9-1-4-19-6-9)12-10-11(14-7-13-10)15-8-16-12/h1,4,6-8,18H,2-3,5H2,(H,13,14,15,16)
InChIKeyNPIFAUBTPYBBTB-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.41
Rot. Bonds5

About 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol

2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol (PubChem CID 133403413) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol.

Molecular Properties

Compound Name2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol
PubChem CID133403413
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol
SMILESOCCN(Cc1ccsc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H13N5OS/c18-3-2-17(5-9-1-4-19-6-9)12-10-11(14-7-13-10)15-8-16-12/h1,4,6-8,18H,2-3,5H2,(H,13,14,15,16)
InChIKeyNPIFAUBTPYBBTB-UHFFFAOYSA-N
XLogP1.41
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-(1-thiophen-3-ylpropan-2-yl)-7H-purin-6-amine
CID 84591411
N'-benzyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 61013592
2-[benzyl(pyrido[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 110433912
6-N-cyclopropyl-2-N-methyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine
CID 114784145
2-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]-1,3-thiazole-5-sulfonamide
CID 133403444
6-[2-hydroxyethyl(thiophen-3-ylmethyl)amino]pyridazine-3-carboxamide
CID 133403387
N'-(2-methylpropyl)-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 55091105
N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 94145814
N-[(3-aminophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 60877421
N'-methyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 62593872
ethyl 2-[propyl(7H-purin-6-yl)amino]acetate
CID 62004761
2-(7H-purin-6-yl)ethanol
CID 53402024

Frequently Asked Questions

What is the IUPAC name of 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol?
The IUPAC name of 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol (CID 133403413) is 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol.
What is the SMILES notation for 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol?
The canonical SMILES for 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol is OCCN(Cc1ccsc1)c1ncnc2nc[nH]c12.
What is the InChIKey of 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol?
The InChIKey is NPIFAUBTPYBBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c18-3-2-17(5-9-1-4-19-6-9)12-10-11(14-7-13-10)15-8-16-12/h1,4,6-8,18H,2-3,5H2,(H,13,14,15,16).
What are the key properties of 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol?
2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol has a molecular weight of 275.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7H-purin-6-yl(thiophen-3-ylmethyl)amino]ethanol is sourced from PubChem (CID 133403413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).