2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

C28H26N6OS — CID 87070749

About 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 87070749) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 87070749
• Molecular Formula: C28H26N6OS
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.19
• IUPAC Name: 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(Nc4ccc(CC(N)=O)cc4)n3)sc2c1
• InChI: InChI=1S/C28H26N6OS/c1-2-18-10-13-23-24(15-18)36-28(32-23)34-26-17-22(14-19-6-4-3-5-7-19)31-27(33-26)30-21-11-8-20(9-12-21)16-25(29)35/h3-13,15,17H,2,14,16H2,1H3,(H2,29,35)(H2,30,31,32,33,34)
• InChIKey: FCKZNKCHAPLKQI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 87070749) is 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(Nc4ccc(CC(N)=O)cc4)n3)sc2c1.

What is the InChIKey of 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is FCKZNKCHAPLKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-2-18-10-13-23-24(15-18)36-28(32-23)34-26-17-22(14-19-6-4-3-5-7-19)31-27(33-26)30-21-11-8-20(9-12-21)16-25(29)35/h3-13,15,17H,2,14,16H2,1H3,(H2,29,35)(H2,30,31,32,33,34).

What are the key properties of 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?

2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 494.62 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 87070749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).