2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol

C17H21N5O3 — CID 70019999

IUPAC2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol
SMILESCOc1nc(Nc2ccccc2)nc2c1ncn2CCC(CO)CO
InChIInChI=1S/C17H21N5O3/c1-25-16-14-15(22(11-18-14)8-7-12(9-23)10-24)20-17(21-16)19-13-5-3-2-4-6-13/h2-6,11-12,23-24H,7-10H2,1H3,(H,19,20,21)
InChIKeyJEBNETXQUIGDLI-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.57
Rot. Bonds8

About 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol

2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol (PubChem CID 70019999) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol
PubChem CID70019999
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol
SMILESCOc1nc(Nc2ccccc2)nc2c1ncn2CCC(CO)CO
InChIInChI=1S/C17H21N5O3/c1-25-16-14-15(22(11-18-14)8-7-12(9-23)10-24)20-17(21-16)19-13-5-3-2-4-6-13/h2-6,11-12,23-24H,7-10H2,1H3,(H,19,20,21)
InChIKeyJEBNETXQUIGDLI-UHFFFAOYSA-N
XLogP1.57
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine
CID 18474767
9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine
CID 18474755
N-[4-(aminomethyl)phenyl]-6-methoxy-9-methylpurin-2-amine
CID 167077303
9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine
CID 18474689
9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine
CID 163968087
N-[2-(aminomethyl)phenyl]-6-methoxy-9-methylpurin-2-amine
CID 167077221
2-(2-anilino-6-chloropurin-9-yl)acetic acid
CID 19036012
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
(2R)-2-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]butan-1-ol
CID 21039974
N-[2-(aminomethyl)phenyl]-6-methoxy-9-propan-2-ylpurin-2-amine
CID 164775716
9-benzyl-2,6-dimethoxypurine
CID 141432217
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol (CID 70019999) is 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol is COc1nc(Nc2ccccc2)nc2c1ncn2CCC(CO)CO.
What is the InChIKey of 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
The InChIKey is JEBNETXQUIGDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-16-14-15(22(11-18-14)8-7-12(9-23)10-24)20-17(21-16)19-13-5-3-2-4-6-13/h2-6,11-12,23-24H,7-10H2,1H3,(H,19,20,21).
What are the key properties of 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol has a molecular weight of 343.39 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-anilino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 70019999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).