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

C20H27N7O2S — CID 66576834

IUPAC8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H27N7O2S/c1-12(2)22-6-5-7-27-19-17(18(21)23-10-24-19)25-20(27)30-16-9-15-14(28-11-29-15)8-13(16)26(3)4/h8-10,12,22H,5-7,11H2,1-4H3,(H2,21,23,24)
InChIKeyRNRUDSDKXMGQLH-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.74
Rot. Bonds8

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

8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 66576834) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID66576834
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC Name8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H27N7O2S/c1-12(2)22-6-5-7-27-19-17(18(21)23-10-24-19)25-20(27)30-16-9-15-14(28-11-29-15)8-13(16)26(3)4/h8-10,12,22H,5-7,11H2,1-4H3,(H2,21,23,24)
InChIKeyRNRUDSDKXMGQLH-UHFFFAOYSA-N
XLogP2.74
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 66576834) is 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is RNRUDSDKXMGQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-12(2)22-6-5-7-27-19-17(18(21)23-10-24-19)25-20(27)30-16-9-15-14(28-11-29-15)8-13(16)26(3)4/h8-10,12,22H,5-7,11H2,1-4H3,(H2,21,23,24).
What are the key properties of 8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 429.55 g/mol, XLogP of 2.74, 8 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-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 66576834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).