8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine

C21H26FN5O2S — CID 123869020

IUPAC8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine
SMILESCCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCS(C)(=O)=O)CCC2
InChIInChI=1S/C21H26FN5O2S/c1-3-13-10-14-6-4-7-15(14)11-16(13)12-17-24-18-19(23)25-21(22)26-20(18)27(17)8-5-9-30(2,28)29/h10-11H,3-9,12H2,1-2H3,(H2,23,25,26)
InChIKeyXZLKYYMDUULWRR-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.62
Rot. Bonds7

About 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine

8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine (PubChem CID 123869020) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine.

Molecular Properties

Compound Name8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine
PubChem CID123869020
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine
SMILESCCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCS(C)(=O)=O)CCC2
InChIInChI=1S/C21H26FN5O2S/c1-3-13-10-14-6-4-7-15(14)11-16(13)12-17-24-18-19(23)25-21(22)26-20(18)27(17)8-5-9-30(2,28)29/h10-11H,3-9,12H2,1-2H3,(H2,23,25,26)
InChIKeyXZLKYYMDUULWRR-UHFFFAOYSA-N
XLogP2.62
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine with MolForge

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Related Compounds

3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide
CID 167039942
2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide
CID 70855683
9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353193
6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide
CID 87274695
N-[2-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 167039697
N-[2-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]acetamide
CID 167039705
1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one
CID 51347050
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 90072716
3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide
CID 123461441
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 67115848
3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide
CID 167039966
N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 90073115

Frequently Asked Questions

What is the IUPAC name of 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine?
The IUPAC name of 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine (CID 123869020) is 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine.
What is the SMILES notation for 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine?
The canonical SMILES for 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine is CCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCS(C)(=O)=O)CCC2.
What is the InChIKey of 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine?
The InChIKey is XZLKYYMDUULWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c1-3-13-10-14-6-4-7-15(14)11-16(13)12-17-24-18-19(23)25-21(22)26-20(18)27(17)8-5-9-30(2,28)29/h10-11H,3-9,12H2,1-2H3,(H2,23,25,26).
What are the key properties of 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine?
8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine has a molecular weight of 431.54 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine is sourced from PubChem (CID 123869020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).