9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine

C25H28FN7O — CID 67115876

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3cc[nH]c3cc2-c2ccco2)nc2c(N)nc(F)nc21
InChIInChI=1S/C25H28FN7O/c1-25(2,3)14-28-8-9-33-20(30-21-22(27)31-24(26)32-23(21)33)12-16-11-15-6-7-29-18(15)13-17(16)19-5-4-10-34-19/h4-7,10-11,13,28-29H,8-9,12,14H2,1-3H3,(H2,27,31,32)
InChIKeyUMYVCGUOGVLPMM-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.52
Rot. Bonds7

About 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine (PubChem CID 67115876) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine
PubChem CID67115876
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3cc[nH]c3cc2-c2ccco2)nc2c(N)nc(F)nc21
InChIInChI=1S/C25H28FN7O/c1-25(2,3)14-28-8-9-33-20(30-21-22(27)31-24(26)32-23(21)33)12-16-11-15-6-7-29-18(15)13-17(16)19-5-4-10-34-19/h4-7,10-11,13,28-29H,8-9,12,14H2,1-3H3,(H2,27,31,32)
InChIKeyUMYVCGUOGVLPMM-UHFFFAOYSA-N
XLogP4.52
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
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-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine (CID 67115876) is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine is CC(C)(C)CNCCn1c(Cc2cc3cc[nH]c3cc2-c2ccco2)nc2c(N)nc(F)nc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine?
The InChIKey is UMYVCGUOGVLPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-25(2,3)14-28-8-9-33-20(30-21-22(27)31-24(26)32-23(21)33)12-16-11-15-6-7-29-18(15)13-17(16)19-5-4-10-34-19/h4-7,10-11,13,28-29H,8-9,12,14H2,1-3H3,(H2,27,31,32).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine has a molecular weight of 461.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 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-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 67115876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).