N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide

C26H22N6OS — CID 122297707

About N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 122297707) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 122297707
• Molecular Formula: C26H22N6OS
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.16
• IUPAC Name: N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
• SMILES: Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4nc5ccccc5s4)cc3)nc(C)n2)cc1
• InChI: InChI=1S/C26H22N6OS/c1-16-7-9-18(10-8-16)29-23-15-24(28-17(2)27-23)30-19-11-13-20(14-12-19)31-25(33)26-32-21-5-3-4-6-22(21)34-26/h3-15H,1-2H3,(H,31,33)(H2,27,28,29,30)
• InChIKey: RJKGTUOKWYQTHP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide (CID 122297707) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4nc5ccccc5s4)cc3)nc(C)n2)cc1.

What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is RJKGTUOKWYQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c1-16-7-9-18(10-8-16)29-23-15-24(28-17(2)27-23)30-19-11-13-20(14-12-19)31-25(33)26-32-21-5-3-4-6-22(21)34-26/h3-15H,1-2H3,(H,31,33)(H2,27,28,29,30).

What are the key properties of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122297707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).