2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine

C20H23BrN6O2S — CID 141238711

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine
SMILESNc1nc(Sc2cc3c(cc2Br)OCCO3)nc2c1ncn2CCC1CCNCC1
InChIInChI=1S/C20H23BrN6O2S/c21-13-9-14-15(29-8-7-28-14)10-16(13)30-20-25-18(22)17-19(26-20)27(11-24-17)6-3-12-1-4-23-5-2-12/h9-12,23H,1-8H2,(H2,22,25,26)
InChIKeyJUKMWANWICLVRJ-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.48
Rot. Bonds5

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine (PubChem CID 141238711) has the molecular formula C20H23BrN6O2S and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine
PubChem CID141238711
Molecular FormulaC20H23BrN6O2S
Molecular Weight491.42 g/mol
Exact Mass490.08
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine
SMILESNc1nc(Sc2cc3c(cc2Br)OCCO3)nc2c1ncn2CCC1CCNCC1
InChIInChI=1S/C20H23BrN6O2S/c21-13-9-14-15(29-8-7-28-14)10-16(13)30-20-25-18(22)17-19(26-20)27(11-24-17)6-3-12-1-4-23-5-2-12/h9-12,23H,1-8H2,(H2,22,25,26)
InChIKeyJUKMWANWICLVRJ-UHFFFAOYSA-N
XLogP3.48
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 70979431
N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 42612972
1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methoxyethanone
CID 42613297
2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine
CID 142747794
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate
CID 89157172
tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
CID 89419685
(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal
CID 89157134
1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one
CID 143807164
tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate
CID 136508377
9-[2-(azetidin-3-yl)ethyl]purin-6-amine
CID 107391226
5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide
CID 123650789

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine (CID 141238711) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine is Nc1nc(Sc2cc3c(cc2Br)OCCO3)nc2c1ncn2CCC1CCNCC1.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?
The InChIKey is JUKMWANWICLVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O2S/c21-13-9-14-15(29-8-7-28-14)10-16(13)30-20-25-18(22)17-19(26-20)27(11-24-17)6-3-12-1-4-23-5-2-12/h9-12,23H,1-8H2,(H2,22,25,26).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine has a molecular weight of 491.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 141238711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).