N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide

C22H25FN6O2 — CID 167039574

IUPACN-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(=O)C1CC1)OCC2
InChIInChI=1S/C22H25FN6O2/c1-12-9-14-5-8-31-16(14)10-15(12)11-17-26-18-19(24)27-22(23)28-20(18)29(17)7-2-6-25-21(30)13-3-4-13/h9-10,13H,2-8,11H2,1H3,(H,25,30)(H2,24,27,28)
InChIKeyIJORYEGIBLUQLP-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.30
Rot. Bonds7

About N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide

N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide (PubChem CID 167039574) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide
PubChem CID167039574
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC NameN-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(=O)C1CC1)OCC2
InChIInChI=1S/C22H25FN6O2/c1-12-9-14-5-8-31-16(14)10-15(12)11-17-26-18-19(24)27-22(23)28-20(18)29(17)7-2-6-25-21(30)13-3-4-13/h9-10,13H,2-8,11H2,1H3,(H,25,30)(H2,24,27,28)
InChIKeyIJORYEGIBLUQLP-UHFFFAOYSA-N
XLogP2.30
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide
CID 167039631
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
CID 71230115
N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide
CID 70855729
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
N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
CID 167039880
N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
CID 90072711
9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine
CID 121353257
6-[(6-amino-2-fluoro-9-propylpurin-8-yl)methyl]-5-methyl-2,3-dihydroinden-1-one
CID 167039679
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
CID 90085117
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 90364135
8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine
CID 122667997

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide (CID 167039574) is N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(=O)C1CC1)OCC2.
What is the InChIKey of N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide?
The InChIKey is IJORYEGIBLUQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-12-9-14-5-8-31-16(14)10-15(12)11-17-26-18-19(24)27-22(23)28-20(18)29(17)7-2-6-25-21(30)13-3-4-13/h9-10,13H,2-8,11H2,1H3,(H,25,30)(H2,24,27,28).
What are the key properties of N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide?
N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide is sourced from PubChem (CID 167039574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).