9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine

C23H25N7OS2 — CID 67115828

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3scnc3cc2-c2ccco2)nc2c(N)ncnc21
InChIInChI=1S/C23H25N7OS2/c1-23(2,3)11-25-6-7-30-21-19(20(24)26-12-27-21)29-22(30)33-17-10-18-15(28-13-32-18)9-14(17)16-5-4-8-31-16/h4-5,8-10,12-13,25H,6-7,11H2,1-3H3,(H2,24,26,27)
InChIKeyUOINVTJREAYXCD-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.07
Rot. Bonds7

About 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine (PubChem CID 67115828) has the molecular formula C23H25N7OS2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine
PubChem CID67115828
Molecular FormulaC23H25N7OS2
Molecular Weight479.64 g/mol
Exact Mass479.16
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3scnc3cc2-c2ccco2)nc2c(N)ncnc21
InChIInChI=1S/C23H25N7OS2/c1-23(2,3)11-25-6-7-30-21-19(20(24)26-12-27-21)29-22(30)33-17-10-18-15(28-13-32-18)9-14(17)16-5-4-8-31-16/h4-5,8-10,12-13,25H,6-7,11H2,1-3H3,(H2,24,26,27)
InChIKeyUOINVTJREAYXCD-UHFFFAOYSA-N
XLogP5.07
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.07
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 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine (CID 67115828) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3scnc3cc2-c2ccco2)nc2c(N)ncnc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine?
The InChIKey is UOINVTJREAYXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS2/c1-23(2,3)11-25-6-7-30-21-19(20(24)26-12-27-21)29-22(30)33-17-10-18-15(28-13-32-18)9-14(17)16-5-4-8-31-16/h4-5,8-10,12-13,25H,6-7,11H2,1-3H3,(H2,24,26,27).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine has a molecular weight of 479.64 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).