5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile

C17H14ClN7S2 — CID 11850700

IUPAC5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile
SMILESN#CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H14ClN7S2/c18-10-5-4-6-11-13(10)26-17(23-11)27-16-24-12-14(20)21-9-22-15(12)25(16)8-3-1-2-7-19/h4-6,9H,1-3,8H2,(H2,20,21,22)
InChIKeyVDMMKENUYLBUEL-UHFFFAOYSA-N
MW415.94 g/mol
LogP4.52
Rot. Bonds6

About 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile

5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile (PubChem CID 11850700) has the molecular formula C17H14ClN7S2 and a molecular weight of 415.94 g/mol. Its IUPAC name is 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile.

Molecular Properties

Compound Name5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile
PubChem CID11850700
Molecular FormulaC17H14ClN7S2
Molecular Weight415.94 g/mol
Exact Mass415.04
IUPAC Name5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile
SMILESN#CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H14ClN7S2/c18-10-5-4-6-11-13(10)26-17(23-11)27-16-24-12-14(20)21-9-22-15(12)25(16)8-3-1-2-7-19/h4-6,9H,1-3,8H2,(H2,20,21,22)
InChIKeyVDMMKENUYLBUEL-UHFFFAOYSA-N
XLogP4.52
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile?
The IUPAC name of 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile (CID 11850700) is 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile.
What is the SMILES notation for 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile?
The canonical SMILES for 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile is N#CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile?
The InChIKey is VDMMKENUYLBUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7S2/c18-10-5-4-6-11-13(10)26-17(23-11)27-16-24-12-14(20)21-9-22-15(12)25(16)8-3-1-2-7-19/h4-6,9H,1-3,8H2,(H2,20,21,22).
What are the key properties of 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile?
5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile has a molecular weight of 415.94 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]pentanenitrile is sourced from PubChem (CID 11850700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).