6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide

C23H25FN6O — CID 87274695

IUPAC6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCCCC(N)=O)CCC2
InChIInChI=1S/C23H25FN6O/c1-2-14-11-15-7-6-8-16(15)12-17(14)13-19-27-20-21(26)28-23(24)29-22(20)30(19)10-5-3-4-9-18(25)31/h1,11-12H,3-10,13H2,(H2,25,31)(H2,26,28,29)
InChIKeyNOAZXZCSSBYIFS-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.65
Rot. Bonds8

About 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide

6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide (PubChem CID 87274695) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide.

Molecular Properties

Compound Name6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide
PubChem CID87274695
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCCCC(N)=O)CCC2
InChIInChI=1S/C23H25FN6O/c1-2-14-11-15-7-6-8-16(15)12-17(14)13-19-27-20-21(26)28-23(24)29-22(20)30(19)10-5-3-4-9-18(25)31/h1,11-12H,3-10,13H2,(H2,25,31)(H2,26,28,29)
InChIKeyNOAZXZCSSBYIFS-UHFFFAOYSA-N
XLogP2.65
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoro-9-(3-methylsulfonylpropyl)purin-6-amine
CID 123869020
N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide
CID 90072670
N-[2-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]acetamide
CID 167039705
9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353193
3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide
CID 167039966
9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine
CID 121353257
2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide
CID 70855683
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-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide
CID 70855493
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
3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide
CID 123461441
N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide
CID 167039574

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide?
The IUPAC name of 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide (CID 87274695) is 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide.
What is the SMILES notation for 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide?
The canonical SMILES for 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide is C#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCCCC(N)=O)CCC2.
What is the InChIKey of 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide?
The InChIKey is NOAZXZCSSBYIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-2-14-11-15-7-6-8-16(15)12-17(14)13-19-27-20-21(26)28-23(24)29-22(20)30(19)10-5-3-4-9-18(25)31/h1,11-12H,3-10,13H2,(H2,25,31)(H2,26,28,29).
What are the key properties of 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide?
6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide has a molecular weight of 420.49 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide is sourced from PubChem (CID 87274695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).