9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

C19H22ClN7S2 — CID 11849870

IUPAC9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C19H22ClN7S2/c1-19(2,3)24-8-5-9-27-16-13(15(21)22-10-23-16)26-17(27)29-18-25-12-7-4-6-11(20)14(12)28-18/h4,6-7,10,24H,5,8-9H2,1-3H3,(H2,21,22,23)
InChIKeyYKXSVQOUAZYKNL-UHFFFAOYSA-N
MW448.02 g/mol
LogP4.60
Rot. Bonds6

About 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (PubChem CID 11849870) has the molecular formula C19H22ClN7S2 and a molecular weight of 448.02 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
PubChem CID11849870
Molecular FormulaC19H22ClN7S2
Molecular Weight448.02 g/mol
Exact Mass447.11
IUPAC Name9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C19H22ClN7S2/c1-19(2,3)24-8-5-9-27-16-13(15(21)22-10-23-16)26-17(27)29-18-25-12-7-4-6-11(20)14(12)28-18/h4,6-7,10,24H,5,8-9H2,1-3H3,(H2,21,22,23)
InChIKeyYKXSVQOUAZYKNL-UHFFFAOYSA-N
XLogP4.60
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.02
LogP ≤ 54.60
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

4-{6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-9-yl}butan-1-ol
CID 11849867
9-[2-(tert-butylamino)ethyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11849868
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]-9H-purin-6-amine
CID 11849869
9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850634
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethyl-9H-purin-6-amine
CID 11850636
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propyl-9H-purin-6-amine
CID 11850697
Acetic acid 2-[6-amino-8-(7-chloro-benzothiazol-2-ylsulfanyl)-purin-9-yl]-ethyl ester
CID 11850698
4-{6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-9-yl}butyl acetate
CID 11850699
5-{6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-9-yl}pentanenitrile
CID 11850700
3-(6-amino-8-(7-chlorobenzo[d]thiazol-2-ylthio)-9H-purin-9-yl)propan-1-ol
CID 11850764
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(morpholin-4-yl)ethyl]-9H-purin-6-amine
CID 11850765
8-(7-chloro-benzothiazol-2-ylsulfanyl)-9-[2-(2,2-dimethyl-propylamino)-ethyl]-9H-purin-6-yl amine
CID 11850766

Frequently Asked Questions

What is the IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (CID 11849870) is 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is CC(C)(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The InChIKey is YKXSVQOUAZYKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7S2/c1-19(2,3)24-8-5-9-27-16-13(15(21)22-10-23-16)26-17(27)29-18-25-12-7-4-6-11(20)14(12)28-18/h4,6-7,10,24H,5,8-9H2,1-3H3,(H2,21,22,23).
What are the key properties of 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine has a molecular weight of 448.02 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 11849870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).