9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine

C23H25N7O2S — CID 67115392

IUPAC9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Sc2cc3occc3cc2-c2ncco2)nc2c(N)ncnc21
InChIInChI=1S/C23H25N7O2S/c1-23(2,3)28-6-4-8-30-20-18(19(24)26-13-27-20)29-22(30)33-17-12-16-14(5-9-31-16)11-15(17)21-25-7-10-32-21/h5,7,9-13,28H,4,6,8H2,1-3H3,(H2,24,26,27)
InChIKeyUFZNKTQHZMEAJS-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.74
Rot. Bonds7

About 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine

9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine (PubChem CID 67115392) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine
PubChem CID67115392
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Sc2cc3occc3cc2-c2ncco2)nc2c(N)ncnc21
InChIInChI=1S/C23H25N7O2S/c1-23(2,3)28-6-4-8-30-20-18(19(24)26-13-27-20)29-22(30)33-17-12-16-14(5-9-31-16)11-15(17)21-25-7-10-32-21/h5,7,9-13,28H,4,6,8H2,1-3H3,(H2,24,26,27)
InChIKeyUFZNKTQHZMEAJS-UHFFFAOYSA-N
XLogP4.74
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.74
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-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine (CID 67115392) is 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine is CC(C)(C)NCCCn1c(Sc2cc3occc3cc2-c2ncco2)nc2c(N)ncnc21.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
The InChIKey is UFZNKTQHZMEAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-23(2,3)28-6-4-8-30-20-18(19(24)26-13-27-20)29-22(30)33-17-12-16-14(5-9-31-16)11-15(17)21-25-7-10-32-21/h5,7,9-13,28H,4,6,8H2,1-3H3,(H2,24,26,27).
What are the key properties of 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine has a molecular weight of 463.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).