2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H28ClN5O3S — CID 123807518

About 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123807518) has the molecular formula C33H28ClN5O3S and a molecular weight of 610.14 g/mol. Its IUPAC name is 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123807518
• Molecular Formula: C33H28ClN5O3S
• Molecular Weight: 610.14 g/mol
• Exact Mass: 609.16
• IUPAC Name: 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)n3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H28ClN5O3S/c1-17-15-24-29(27(18-5-9-21(34)10-6-18)26(17)28(32(40)41)42-33(2,3)4)43-31(39-24)23-13-14-36-30(38-23)20-7-11-22-19(16-20)8-12-25(35)37-22/h5-16,28H,1-4H3,(H2,35,37)(H,40,41)
• InChIKey: HHPOWAOUSZZAGO-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 124.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.14
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123807518) is 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)n3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HHPOWAOUSZZAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O3S/c1-17-15-24-29(27(18-5-9-21(34)10-6-18)26(17)28(32(40)41)42-33(2,3)4)43-31(39-24)23-13-14-36-30(38-23)20-7-11-22-19(16-20)8-12-25(35)37-22/h5-16,28H,1-4H3,(H2,35,37)(H,40,41).

What are the key properties of 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 610.14 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123807518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).