8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine

C18H23N7O2S — CID 121353093

IUPAC8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
SMILESCCNCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H23N7O2S/c1-4-20-5-6-25-17-15(16(19)21-9-22-17)23-18(25)28-14-8-13-12(26-10-27-13)7-11(14)24(2)3/h7-9,20H,4-6,10H2,1-3H3,(H2,19,21,22)
InChIKeyNGSVKWBYZJWHAU-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.96
Rot. Bonds7

About 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine

8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine (PubChem CID 121353093) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
PubChem CID121353093
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
SMILESCCNCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H23N7O2S/c1-4-20-5-6-25-17-15(16(19)21-9-22-17)23-18(25)28-14-8-13-12(26-10-27-13)7-11(14)24(2)3/h7-9,20H,4-6,10H2,1-3H3,(H2,19,21,22)
InChIKeyNGSVKWBYZJWHAU-UHFFFAOYSA-N
XLogP1.96
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 66576834
CID 68185467
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CID 6539206
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CID 127044518
CID 127044518
CID 162425818
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CID 44246602
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CID 24936379
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CID 25069569
CID 25069569

Frequently Asked Questions

What is the IUPAC name of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine?
The IUPAC name of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine (CID 121353093) is 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine?
The canonical SMILES for 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine is CCNCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine?
The InChIKey is NGSVKWBYZJWHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-4-20-5-6-25-17-15(16(19)21-9-22-17)23-18(25)28-14-8-13-12(26-10-27-13)7-11(14)24(2)3/h7-9,20H,4-6,10H2,1-3H3,(H2,19,21,22).
What are the key properties of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine?
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine has a molecular weight of 401.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine is sourced from PubChem (CID 121353093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).