N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide

C20H21BrN6O3S — CID 59581089

IUPACN-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
SMILESCC(=O)NC(CCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C1CC1
InChIInChI=1S/C20H21BrN6O3S/c1-10(28)25-13(11-2-3-11)4-5-27-19-17(18(22)23-8-24-19)26-20(27)31-16-7-15-14(6-12(16)21)29-9-30-15/h6-8,11,13H,2-5,9H2,1H3,(H,25,28)(H2,22,23,24)
InChIKeyGDJFMHSQZKZAEE-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.36
Rot. Bonds7

About N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide

N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide (PubChem CID 59581089) has the molecular formula C20H21BrN6O3S and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
PubChem CID59581089
Molecular FormulaC20H21BrN6O3S
Molecular Weight505.40 g/mol
Exact Mass504.06
IUPAC NameN-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
SMILESCC(=O)NC(CCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C1CC1
InChIInChI=1S/C20H21BrN6O3S/c1-10(28)25-13(11-2-3-11)4-5-27-19-17(18(22)23-8-24-19)26-20(27)31-16-7-15-14(6-12(16)21)29-9-30-15/h6-8,11,13H,2-5,9H2,1H3,(H,25,28)(H2,22,23,24)
InChIKeyGDJFMHSQZKZAEE-UHFFFAOYSA-N
XLogP3.36
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 159886929
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine
CID 143645886
[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 68522018
[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
CID 68518157
6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
CID 25070189
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane
CID 157082527
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate
CID 123623022
3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide
CID 167039537
(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
5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 68520983
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
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 59803555

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide?
The IUPAC name of N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide (CID 59581089) is N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide.
What is the SMILES notation for N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide?
The canonical SMILES for N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide is CC(=O)NC(CCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C1CC1.
What is the InChIKey of N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide?
The InChIKey is GDJFMHSQZKZAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O3S/c1-10(28)25-13(11-2-3-11)4-5-27-19-17(18(22)23-8-24-19)26-20(27)31-16-7-15-14(6-12(16)21)29-9-30-15/h6-8,11,13H,2-5,9H2,1H3,(H,25,28)(H2,22,23,24).
What are the key properties of N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide?
N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide has a molecular weight of 505.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide is sourced from PubChem (CID 59581089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).