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

C20H24N6O2S — CID 126605441

IUPAC8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C20H24N6O2S/c1-4-13-8-14-15(28-11-27-14)9-16(13)29-20-25-17-18(21)23-10-24-19(17)26(20)7-5-6-22-12(2)3/h4,8-10,12,22H,1,5-7,11H2,2-3H3,(H2,21,23,24)
InChIKeyBOBKJSRGHTUGNX-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.32
Rot. Bonds8

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

8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 126605441) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID126605441
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C20H24N6O2S/c1-4-13-8-14-15(28-11-27-14)9-16(13)29-20-25-17-18(21)23-10-24-19(17)26(20)7-5-6-22-12(2)3/h4,8-10,12,22H,1,5-7,11H2,2-3H3,(H2,21,23,24)
InChIKeyBOBKJSRGHTUGNX-UHFFFAOYSA-N
XLogP3.32
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Zelavespib
CID 9549213
8-(6-Bromo-benzo(1,3)dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine
CID 6914564
1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538962
8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-
CID 448968
8-(6-Iodobenzo[d][1,3]dioxol-5-ylthio)-9-(pent-4-ynyl)-9H-purin-6-amine
CID 11677337
2-(6-Iodobenzo[d][1,3]dioxol-5-ylthio)-1-(3-(isopropylamino)propyl)-1h-imidazo[4,5-c]pyridin-4-amine
CID 25073055
(2R)-2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 53788948
9-(3-amino-3-cyclopropyl-propyl)-8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9H-purin-6-ylamine
CID 57850797
Icapamespib
CID 68185467
6-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-9H-purine
CID 585593
6-[6-Amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
CID 71451644
2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide
CID 25070513

Frequently Asked Questions

What is the IUPAC name of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 126605441) is 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is C=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)OCO2.
What is the InChIKey of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is BOBKJSRGHTUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-4-13-8-14-15(28-11-27-14)9-16(13)29-20-25-17-18(21)23-10-24-19(17)26(20)7-5-6-22-12(2)3/h4,8-10,12,22H,1,5-7,11H2,2-3H3,(H2,21,23,24).
What are the key properties of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 412.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 126605441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).