8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine

C18H18ClN7OS2 — CID 11850765

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCN1CCOCC1
InChIInChI=1S/C18H18ClN7OS2/c19-11-2-1-3-12-14(11)28-18(23-12)29-17-24-13-15(20)21-10-22-16(13)26(17)5-4-25-6-8-27-9-7-25/h1-3,10H,4-9H2,(H2,20,21,22)
InChIKeyDKJQJJXMNYJZFE-UHFFFAOYSA-N
MW447.98 g/mol
LogP3.15
Rot. Bonds5

About 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine (PubChem CID 11850765) has the molecular formula C18H18ClN7OS2 and a molecular weight of 447.98 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine
PubChem CID11850765
Molecular FormulaC18H18ClN7OS2
Molecular Weight447.98 g/mol
Exact Mass447.07
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCN1CCOCC1
InChIInChI=1S/C18H18ClN7OS2/c19-11-2-1-3-12-14(11)28-18(23-12)29-17-24-13-15(20)21-10-22-16(13)26(17)5-4-25-6-8-27-9-7-25/h1-3,10H,4-9H2,(H2,20,21,22)
InChIKeyDKJQJJXMNYJZFE-UHFFFAOYSA-N
XLogP3.15
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.98
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine (CID 11850765) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine is Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCN1CCOCC1.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine?
The InChIKey is DKJQJJXMNYJZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7OS2/c19-11-2-1-3-12-14(11)28-18(23-12)29-17-24-13-15(20)21-10-22-16(13)26(17)5-4-25-6-8-27-9-7-25/h1-3,10H,4-9H2,(H2,20,21,22).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine has a molecular weight of 447.98 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-morpholin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 11850765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).