8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C23H26N6O2S — CID 67115446

IUPAC8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccco2)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H26N6O2S/c1-14(2)25-7-4-8-29-22-20(21(24)26-13-27-22)28-23(29)32-19-12-18-15(6-10-31-18)11-16(19)17-5-3-9-30-17/h3,5,9,11-14,25H,4,6-8,10H2,1-2H3,(H2,24,26,27)
InChIKeyNHEZNVWNROWNOD-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.14
Rot. Bonds8

About 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67115446) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID67115446
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccco2)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H26N6O2S/c1-14(2)25-7-4-8-29-22-20(21(24)26-13-27-22)28-23(29)32-19-12-18-15(6-10-31-18)11-16(19)17-5-3-9-30-17/h3,5,9,11-14,25H,4,6-8,10H2,1-2H3,(H2,24,26,27)
InChIKeyNHEZNVWNROWNOD-UHFFFAOYSA-N
XLogP4.14
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67115446) is 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2-c2ccco2)CCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is NHEZNVWNROWNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14(2)25-7-4-8-29-22-20(21(24)26-13-27-22)28-23(29)32-19-12-18-15(6-10-31-18)11-16(19)17-5-3-9-30-17/h3,5,9,11-14,25H,4,6-8,10H2,1-2H3,(H2,24,26,27).
What are the key properties of 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 450.57 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67115446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).