8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine

C15H14BrN7S2 — CID 11850897

IUPAC8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine
SMILESCCCCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C15H14BrN7S2/c1-2-3-4-23-13-10(12(17)19-7-20-13)22-14(23)25-15-21-9-6-18-5-8(16)11(9)24-15/h5-7H,2-4H2,1H3,(H2,17,19,20)
InChIKeyVHLFTUHBRMZQLI-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.13
Rot. Bonds5

About 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine

8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine (PubChem CID 11850897) has the molecular formula C15H14BrN7S2 and a molecular weight of 436.36 g/mol. Its IUPAC name is 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine.

Molecular Properties

Compound Name8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine
PubChem CID11850897
Molecular FormulaC15H14BrN7S2
Molecular Weight436.36 g/mol
Exact Mass434.99
IUPAC Name8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine
SMILESCCCCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C15H14BrN7S2/c1-2-3-4-23-13-10(12(17)19-7-20-13)22-14(23)25-15-21-9-6-18-5-8(16)11(9)24-15/h5-7H,2-4H2,1H3,(H2,17,19,20)
InChIKeyVHLFTUHBRMZQLI-UHFFFAOYSA-N
XLogP4.13
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine?
The IUPAC name of 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine (CID 11850897) is 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine.
What is the SMILES notation for 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine?
The canonical SMILES for 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine is CCCCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine?
The InChIKey is VHLFTUHBRMZQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN7S2/c1-2-3-4-23-13-10(12(17)19-7-20-13)22-14(23)25-15-21-9-6-18-5-8(16)11(9)24-15/h5-7H,2-4H2,1H3,(H2,17,19,20).
What are the key properties of 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine?
8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine has a molecular weight of 436.36 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-bromo-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]-9-butylpurin-6-amine is sourced from PubChem (CID 11850897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).