8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

C24H32N6O2S — CID 122667986

IUPAC8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Sc2cc3c(cc2C2CCCC2)OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H32N6O2S/c1-15(2)13-26-7-8-30-23-21(22(25)27-14-28-23)29-24(30)33-20-12-19-18(31-9-10-32-19)11-17(20)16-5-3-4-6-16/h11-12,14-16,26H,3-10,13H2,1-2H3,(H2,25,27,28)
InChIKeyAFFIOSBWFOGIAE-UHFFFAOYSA-N
MW468.63 g/mol
LogP4.23
Rot. Bonds8

About 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (PubChem CID 122667986) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
PubChem CID122667986
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Sc2cc3c(cc2C2CCCC2)OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H32N6O2S/c1-15(2)13-26-7-8-30-23-21(22(25)27-14-28-23)29-24(30)33-20-12-19-18(31-9-10-32-19)11-17(20)16-5-3-4-6-16/h11-12,14-16,26H,3-10,13H2,1-2H3,(H2,25,27,28)
InChIKeyAFFIOSBWFOGIAE-UHFFFAOYSA-N
XLogP4.23
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The IUPAC name of 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (CID 122667986) is 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The canonical SMILES for 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is CC(C)CNCCn1c(Sc2cc3c(cc2C2CCCC2)OCCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The InChIKey is AFFIOSBWFOGIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-15(2)13-26-7-8-30-23-21(22(25)27-14-28-23)29-24(30)33-20-12-19-18(31-9-10-32-19)11-17(20)16-5-3-4-6-16/h11-12,14-16,26H,3-10,13H2,1-2H3,(H2,25,27,28).
What are the key properties of 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine has a molecular weight of 468.63 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 122667986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).