tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate

C26H28FN7O3 — CID 138700790

IUPACtert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)c2n1
InChIInChI=1S/C26H28FN7O3/c1-5-36-24-31-21(28)20-23(32-24)34(22(30-20)17-9-19(27)11-29-10-17)12-15-6-7-16-13-33(14-18(16)8-15)25(35)37-26(2,3)4/h6-11H,5,12-14H2,1-4H3,(H2,28,31,32)
InChIKeyITPFEQPFUJHQNZ-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138700790) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID138700790
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Nametert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)c2n1
InChIInChI=1S/C26H28FN7O3/c1-5-36-24-31-21(28)20-23(32-24)34(22(30-20)17-9-19(27)11-29-10-17)12-15-6-7-16-13-33(14-18(16)8-15)25(35)37-26(2,3)4/h6-11H,5,12-14H2,1-4H3,(H2,28,31,32)
InChIKeyITPFEQPFUJHQNZ-UHFFFAOYSA-N
XLogP4.31
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
CID 138700997
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936
[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
CID 166713755
9-[[4-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-6-amine
CID 138700990
tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate
CID 160516656
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138676712
tert-butyl 6-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165406288
1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
CID 161113366
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 170948058
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate (CID 138700790) is tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)c2n1.
What is the InChIKey of tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ITPFEQPFUJHQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-5-36-24-31-21(28)20-23(32-24)34(22(30-20)17-9-19(27)11-29-10-17)12-15-6-7-16-13-33(14-18(16)8-15)25(35)37-26(2,3)4/h6-11H,5,12-14H2,1-4H3,(H2,28,31,32).
What are the key properties of tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138700790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).