2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine

C23H20N6O2S — CID 59577573

IUPAC2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESc1cnc(N2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)nc1
InChIInChI=1S/C23H20N6O2S/c1-3-20-21(24-6-1)27-23(32-20)31-17-4-5-18-16(15-30-19(18)13-17)14-28-9-11-29(12-10-28)22-25-7-2-8-26-22/h1-8,13,15H,9-12,14H2
InChIKeyMLBLUXNBZFWXEQ-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.34
Rot. Bonds5

About 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine

2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 59577573) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
PubChem CID59577573
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESc1cnc(N2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)nc1
InChIInChI=1S/C23H20N6O2S/c1-3-20-21(24-6-1)27-23(32-20)31-17-4-5-18-16(15-30-19(18)13-17)14-28-9-11-29(12-10-28)22-25-7-2-8-26-22/h1-8,13,15H,9-12,14H2
InChIKeyMLBLUXNBZFWXEQ-UHFFFAOYSA-N
XLogP4.34
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (CID 59577573) is 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is c1cnc(N2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)nc1.
What is the InChIKey of 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is MLBLUXNBZFWXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-3-20-21(24-6-1)27-23(32-20)31-17-4-5-18-16(15-30-19(18)13-17)14-28-9-11-29(12-10-28)22-25-7-2-8-26-22/h1-8,13,15H,9-12,14H2.
What are the key properties of 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 444.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 59577573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).