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

C17H16ClN7S2 — CID 11849869

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCNC1CC1
InChIInChI=1S/C17H16ClN7S2/c18-10-2-1-3-11-13(10)26-17(23-11)27-16-24-12-14(19)21-8-22-15(12)25(16)7-6-20-9-4-5-9/h1-3,8-9,20H,4-7H2,(H2,19,21,22)
InChIKeyYAEFGNPDRFBMQN-UHFFFAOYSA-N
MW417.95 g/mol
LogP3.57
Rot. Bonds6

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

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine (PubChem CID 11849869) has the molecular formula C17H16ClN7S2 and a molecular weight of 417.95 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine
PubChem CID11849869
Molecular FormulaC17H16ClN7S2
Molecular Weight417.95 g/mol
Exact Mass417.06
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCNC1CC1
InChIInChI=1S/C17H16ClN7S2/c18-10-2-1-3-11-13(10)26-17(23-11)27-16-24-12-14(19)21-8-22-15(12)25(16)7-6-20-9-4-5-9/h1-3,8-9,20H,4-7H2,(H2,19,21,22)
InChIKeyYAEFGNPDRFBMQN-UHFFFAOYSA-N
XLogP3.57
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine (CID 11849869) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine is Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCNC1CC1.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine?
The InChIKey is YAEFGNPDRFBMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7S2/c18-10-2-1-3-11-13(10)26-17(23-11)27-16-24-12-14(19)21-8-22-15(12)25(16)7-6-20-9-4-5-9/h1-3,8-9,20H,4-7H2,(H2,19,21,22).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]purin-6-amine has a molecular weight of 417.95 g/mol, XLogP of 3.57, 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-(cyclopropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 11849869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).