2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid

C27H30N6O2S — CID 87071204

About 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid

2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 87071204) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid
• PubChem CID: 87071204
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid
• SMILES: CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCN(CC(=O)O)CC4)n3)sc2c1
• InChI: InChI=1S/C27H30N6O2S/c1-2-18-8-9-22-23(15-18)36-27(30-22)32-24-16-21(14-19-6-4-3-5-7-19)29-26(31-24)28-20-10-12-33(13-11-20)17-25(34)35/h3-9,15-16,20H,2,10-14,17H2,1H3,(H,34,35)(H2,28,29,30,31,32)
• InChIKey: KVTDPDZAGLQVNF-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid (CID 87071204) is 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid is CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCN(CC(=O)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]piperidin-1-yl]acetic acid?

The InChIKey is KVTDPDZAGLQVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-2-18-8-9-22-23(15-18)36-27(30-22)32-24-16-21(14-19-6-4-3-5-7-19)29-26(31-24)28-20-10-12-33(13-11-20)17-25(34)35/h3-9,15-16,20H,2,10-14,17H2,1H3,(H,34,35)(H2,28,29,30,31,32).

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

2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 502.64 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]piperidin-1-yl]acetic acid is sourced from PubChem (CID 87071204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).