3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one

C26H31N7OS — CID 168725119

IUPAC3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one
SMILESCN(c1ccc(-c2ccc(-c3cc(=O)n(C)cn3)c3scnc23)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H31N7OS/c1-25(2)12-16(13-26(3,4)31-25)33(6)21-10-9-19(29-30-21)17-7-8-18(24-23(17)28-15-35-24)20-11-22(34)32(5)14-27-20/h7-11,14-16,31H,12-13H2,1-6H3
InChIKeyCUHSRHCKWUIYTC-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.26
Rot. Bonds4

About 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one

3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one (PubChem CID 168725119) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one
PubChem CID168725119
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one
SMILESCN(c1ccc(-c2ccc(-c3cc(=O)n(C)cn3)c3scnc23)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H31N7OS/c1-25(2)12-16(13-26(3,4)31-25)33(6)21-10-9-19(29-30-21)17-7-8-18(24-23(17)28-15-35-24)20-11-22(34)32(5)14-27-20/h7-11,14-16,31H,12-13H2,1-6H3
InChIKeyCUHSRHCKWUIYTC-UHFFFAOYSA-N
XLogP4.26
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one (CID 168725119) is 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one is CN(c1ccc(-c2ccc(-c3cc(=O)n(C)cn3)c3scnc23)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one?
The InChIKey is CUHSRHCKWUIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-25(2)12-16(13-26(3,4)31-25)33(6)21-10-9-19(29-30-21)17-7-8-18(24-23(17)28-15-35-24)20-11-22(34)32(5)14-27-20/h7-11,14-16,31H,12-13H2,1-6H3.
What are the key properties of 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one?
3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one has a molecular weight of 489.65 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one is sourced from PubChem (CID 168725119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).