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'}

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

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Related Compounds

CID 126605441
CID 126605441
CID 51347940
CID 51347940
CID 67116144
CID 67116144
CID 68163440
CID 68163440
CID 25074286
CID 25074286
CID 51347490
CID 51347490
CID 51347633
CID 51347633
CID 51347634
CID 51347634
CID 51347635
CID 51347635
CID 51347636
CID 51347636
CID 51347943
CID 51347943
CID 51348085
CID 51348085

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).