9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

C17H18N6OS2 — CID 11850635

IUPAC9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(OC)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H18N6OS2/c1-3-4-8-23-15-12(14(18)19-9-20-15)22-16(23)26-17-21-10-6-5-7-11(24-2)13(10)25-17/h5-7,9H,3-4,8H2,1-2H3,(H2,18,19,20)
InChIKeyHIKQBWCXEFMOLH-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.98
Rot. Bonds6

About 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (PubChem CID 11850635) has the molecular formula C17H18N6OS2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
PubChem CID11850635
Molecular FormulaC17H18N6OS2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(OC)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H18N6OS2/c1-3-4-8-23-15-12(14(18)19-9-20-15)22-16(23)26-17-21-10-6-5-7-11(24-2)13(10)25-17/h5-7,9H,3-4,8H2,1-2H3,(H2,18,19,20)
InChIKeyHIKQBWCXEFMOLH-UHFFFAOYSA-N
XLogP3.98
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine with MolForge

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Related Compounds

1-(3-Methoxyphenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138110
N-(4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
CID 667521
N-(2,5-dimethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amine
CID 1283095
9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850893
(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
CID 46876093
[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 127044795
N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-9H-purin-6-amine
CID 44564819
4-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trideuteriomethoxy)phenyl]-1,3-thiazol-2-amine;hydrochloride
CID 162425813
N',N'-dimethyl-N-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]thieno[3,2-d]pyrimidin-2-yl]ethane-1,2-diamine
CID 46948405
5-[4-(2-Ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole
CID 122190783
3-Cyclobutyl-1-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 57960825
6-Methoxy-2-(1-methylimidazo[4,5-b]pyridin-2-yl)-1,3-benzothiazole
CID 465138

Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (CID 11850635) is 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is CCCCn1c(Sc2nc3cccc(OC)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The InChIKey is HIKQBWCXEFMOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS2/c1-3-4-8-23-15-12(14(18)19-9-20-15)22-16(23)26-17-21-10-6-5-7-11(24-2)13(10)25-17/h5-7,9H,3-4,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine has a molecular weight of 386.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 11850635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).