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

C22H29FN6O — CID 71230115

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCNCC(C)(C)C)OCC2
InChIInChI=1S/C22H29FN6O/c1-13-9-14-5-8-30-16(14)10-15(13)11-17-26-18-19(24)27-21(23)28-20(18)29(17)7-6-25-12-22(2,3)4/h9-10,25H,5-8,11-12H2,1-4H3,(H2,24,27,28)
InChIKeyFHNHQCNKLPTSIJ-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.02
Rot. Bonds6

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

9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine (PubChem CID 71230115) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
PubChem CID71230115
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCNCC(C)(C)C)OCC2
InChIInChI=1S/C22H29FN6O/c1-13-9-14-5-8-30-16(14)10-15(13)11-17-26-18-19(24)27-21(23)28-20(18)29(17)7-6-25-12-22(2,3)4/h9-10,25H,5-8,11-12H2,1-4H3,(H2,24,27,28)
InChIKeyFHNHQCNKLPTSIJ-UHFFFAOYSA-N
XLogP3.02
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine (CID 71230115) is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCNCC(C)(C)C)OCC2.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine?
The InChIKey is FHNHQCNKLPTSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-13-9-14-5-8-30-16(14)10-15(13)11-17-26-18-19(24)27-21(23)28-20(18)29(17)7-6-25-12-22(2,3)4/h9-10,25H,5-8,11-12H2,1-4H3,(H2,24,27,28).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine has a molecular weight of 412.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine is sourced from PubChem (CID 71230115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).