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

C18H20ClN7S2 — CID 11850767

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H20ClN7S2/c1-10(2)21-7-4-8-26-16-13(15(20)22-9-23-16)25-17(26)28-18-24-12-6-3-5-11(19)14(12)27-18/h3,5-6,9-10,21H,4,7-8H2,1-2H3,(H2,20,22,23)
InChIKeyZUYVJNMTTGHYQS-UHFFFAOYSA-N
MW433.99 g/mol
LogP4.21
Rot. Bonds7

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

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 11850767) has the molecular formula C18H20ClN7S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID11850767
Molecular FormulaC18H20ClN7S2
Molecular Weight433.99 g/mol
Exact Mass433.09
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H20ClN7S2/c1-10(2)21-7-4-8-26-16-13(15(20)22-9-23-16)25-17(26)28-18-24-12-6-3-5-11(19)14(12)27-18/h3,5-6,9-10,21H,4,7-8H2,1-2H3,(H2,20,22,23)
InChIKeyZUYVJNMTTGHYQS-UHFFFAOYSA-N
XLogP4.21
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.21
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-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 11850767) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is ZUYVJNMTTGHYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7S2/c1-10(2)21-7-4-8-26-16-13(15(20)22-9-23-16)25-17(26)28-18-24-12-6-3-5-11(19)14(12)27-18/h3,5-6,9-10,21H,4,7-8H2,1-2H3,(H2,20,22,23).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 433.99 g/mol, XLogP of 4.21, 7 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-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 11850767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).