8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine

C21H29N7O2S — CID 121353096

IUPAC8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
SMILESCC(C)NCCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H29N7O2S/c1-13(2)23-7-5-6-8-28-20-18(19(22)24-11-25-20)26-21(28)31-17-10-16-15(29-12-30-16)9-14(17)27(3)4/h9-11,13,23H,5-8,12H2,1-4H3,(H2,22,24,25)
InChIKeyKFKNDACILSVEEA-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.13
Rot. Bonds9

About 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine

8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine (PubChem CID 121353096) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
PubChem CID121353096
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
SMILESCC(C)NCCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H29N7O2S/c1-13(2)23-7-5-6-8-28-20-18(19(22)24-11-25-20)26-21(28)31-17-10-16-15(29-12-30-16)9-14(17)27(3)4/h9-11,13,23H,5-8,12H2,1-4H3,(H2,22,24,25)
InChIKeyKFKNDACILSVEEA-UHFFFAOYSA-N
XLogP3.13
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.13
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'}

Analyze 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine with MolForge

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Related Compounds

8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
CID 121353093
8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353047
9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 102315651
3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
CID 70855810
8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 90364119
2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
CID 70855794
8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 118670543
N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 70855611
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127
9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 90085098
9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 121353024
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087

Frequently Asked Questions

What is the IUPAC name of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
The IUPAC name of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine (CID 121353096) is 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
The canonical SMILES for 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine is CC(C)NCCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
The InChIKey is KFKNDACILSVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-13(2)23-7-5-6-8-28-20-18(19(22)24-11-25-20)26-21(28)31-17-10-16-15(29-12-30-16)9-14(17)27(3)4/h9-11,13,23H,5-8,12H2,1-4H3,(H2,22,24,25).
What are the key properties of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine?
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine has a molecular weight of 443.58 g/mol, XLogP of 3.13, 9 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-[4-(propan-2-ylamino)butyl]purin-6-amine is sourced from PubChem (CID 121353096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).