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

C22H24N6O3S — CID 67115605

IUPAC8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H24N6O3S/c1-13(2)24-6-4-7-28-21-19(20(23)25-11-26-21)27-22(28)32-18-10-17-16(30-12-31-17)9-14(18)15-5-3-8-29-15/h3,5,8-11,13,24H,4,6-7,12H2,1-2H3,(H2,23,25,26)
InChIKeyBVBDYGCBGBNELL-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.94
Rot. Bonds8

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

8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67115605) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID67115605
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H24N6O3S/c1-13(2)24-6-4-7-28-21-19(20(23)25-11-26-21)27-22(28)32-18-10-17-16(30-12-31-17)9-14(18)15-5-3-8-29-15/h3,5,8-11,13,24H,4,6-7,12H2,1-2H3,(H2,23,25,26)
InChIKeyBVBDYGCBGBNELL-UHFFFAOYSA-N
XLogP3.94
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.94
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 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67115605) is 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is BVBDYGCBGBNELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-13(2)24-6-4-7-28-21-19(20(23)25-11-26-21)27-22(28)32-18-10-17-16(30-12-31-17)9-14(18)15-5-3-8-29-15/h3,5,8-11,13,24H,4,6-7,12H2,1-2H3,(H2,23,25,26).
What are the key properties of 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 452.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67115605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).