2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

C22H24FN7O2S — CID 67116897

IUPAC2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H24FN7O2S/c1-12(2)10-25-3-5-30-17(27-18-19(24)28-22(23)29-20(18)30)8-13-7-15-16(32-11-31-15)9-14(13)21-26-4-6-33-21/h4,6-7,9,12,25H,3,5,8,10-11H2,1-2H3,(H2,24,28,29)
InChIKeyNHIBVJOZVSGUSI-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.24
Rot. Bonds8

About 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (PubChem CID 67116897) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
PubChem CID67116897
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC Name2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H24FN7O2S/c1-12(2)10-25-3-5-30-17(27-18-19(24)28-22(23)29-20(18)30)8-13-7-15-16(32-11-31-15)9-14(13)21-26-4-6-33-21/h4,6-7,9,12,25H,3,5,8,10-11H2,1-2H3,(H2,24,28,29)
InChIKeyNHIBVJOZVSGUSI-UHFFFAOYSA-N
XLogP3.24
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (CID 67116897) is 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is CC(C)CNCCn1c(Cc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The InChIKey is NHIBVJOZVSGUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-12(2)10-25-3-5-30-17(27-18-19(24)28-22(23)29-20(18)30)8-13-7-15-16(32-11-31-15)9-14(13)21-26-4-6-33-21/h4,6-7,9,12,25H,3,5,8,10-11H2,1-2H3,(H2,24,28,29).
What are the key properties of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine has a molecular weight of 469.55 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 67116897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).