(1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol

C22H20N4O — CID 11152486

IUPAC(1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol
SMILESCc1ccc(-c2ncnc3c2ncn3C[C@@H]2C[C@H](O)c3ccccc32)cc1
InChIInChI=1S/C22H20N4O/c1-14-6-8-15(9-7-14)20-21-22(24-12-23-20)26(13-25-21)11-16-10-19(27)18-5-3-2-4-17(16)18/h2-9,12-13,16,19,27H,10-11H2,1H3/t16-,19-/m0/s1
InChIKeyMOJOFOVYOXVPCU-LPHOPBHVSA-N
MW356.43 g/mol
LogP4.02
Rot. Bonds3

About (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol

(1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol (PubChem CID 11152486) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol
PubChem CID11152486
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol
SMILESCc1ccc(-c2ncnc3c2ncn3C[C@@H]2C[C@H](O)c3ccccc32)cc1
InChIInChI=1S/C22H20N4O/c1-14-6-8-15(9-7-14)20-21-22(24-12-23-20)26(13-25-21)11-16-10-19(27)18-5-3-2-4-17(16)18/h2-9,12-13,16,19,27H,10-11H2,1H3/t16-,19-/m0/s1
InChIKeyMOJOFOVYOXVPCU-LPHOPBHVSA-N
XLogP4.02
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol with MolForge

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Related Compounds

[(1R,3S)-3-[(6-phenylpurin-9-yl)methyl]-2,3-dihydro-1H-inden-1-yl]methanol
CID 102378672
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate
CID 134850644
tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane
CID 11284678
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851
1-(2,4-dichlorophenyl)-2-(6-phenylpurin-9-yl)ethanone
CID 162663200
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101349845
N-benzyl-6-phenylpurin-9-amine
CID 174682159
9-ethyl-6-(5-methylfuran-2-yl)purine
CID 121008594
9-benzyl-6-(2,3,4,5-tetraethyl-6-phenylphenyl)purine
CID 11248509
5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 91558792

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol (CID 11152486) is (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol is Cc1ccc(-c2ncnc3c2ncn3C[C@@H]2C[C@H](O)c3ccccc32)cc1.
What is the InChIKey of (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is MOJOFOVYOXVPCU-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H20N4O/c1-14-6-8-15(9-7-14)20-21-22(24-12-23-20)26(13-25-21)11-16-10-19(27)18-5-3-2-4-17(16)18/h2-9,12-13,16,19,27H,10-11H2,1H3/t16-,19-/m0/s1.
What are the key properties of (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol?
(1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 356.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 11152486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).