8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine

C19H22ClN7S2 — CID 11850766

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C19H22ClN7S2/c1-19(2,3)9-22-7-8-27-16-13(15(21)23-10-24-16)26-17(27)29-18-25-12-6-4-5-11(20)14(12)28-18/h4-6,10,22H,7-9H2,1-3H3,(H2,21,23,24)
InChIKeyYLCDEKPILDISJG-UHFFFAOYSA-N
MW448.02 g/mol
LogP4.46
Rot. Bonds6

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

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine (PubChem CID 11850766) has the molecular formula C19H22ClN7S2 and a molecular weight of 448.02 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
PubChem CID11850766
Molecular FormulaC19H22ClN7S2
Molecular Weight448.02 g/mol
Exact Mass447.11
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C19H22ClN7S2/c1-19(2,3)9-22-7-8-27-16-13(15(21)23-10-24-16)26-17(27)29-18-25-12-6-4-5-11(20)14(12)28-18/h4-6,10,22H,7-9H2,1-3H3,(H2,21,23,24)
InChIKeyYLCDEKPILDISJG-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
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-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine (CID 11850766) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
The InChIKey is YLCDEKPILDISJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7S2/c1-19(2,3)9-22-7-8-27-16-13(15(21)23-10-24-16)26-17(27)29-18-25-12-6-4-5-11(20)14(12)28-18/h4-6,10,22H,7-9H2,1-3H3,(H2,21,23,24).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine has a molecular weight of 448.02 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 11850766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).