4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid

C27H25ClFN3O5 — CID 152729556

About 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid

4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid (PubChem CID 152729556) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid
• PubChem CID: 152729556
• Molecular Formula: C27H25ClFN3O5
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.15
• IUPAC Name: 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid
• SMILES: COc1cc(Cl)cc2c(CCNc3cc(-c4cc(F)c(C(=O)O)c(OC5CCC5)c4)ncn3)c(C)oc12
• InChI: InChI=1S/C27H25ClFN3O5/c1-14-18(19-10-16(28)11-23(35-2)26(19)36-14)6-7-30-24-12-21(31-13-32-24)15-8-20(29)25(27(33)34)22(9-15)37-17-4-3-5-17/h8-13,17H,3-7H2,1-2H3,(H,33,34)(H,30,31,32)
• InChIKey: ZXHZVPDZWAOACA-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 106.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid?

The IUPAC name of 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid (CID 152729556) is 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid.

What is the SMILES notation for 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid?

The canonical SMILES for 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid is COc1cc(Cl)cc2c(CCNc3cc(-c4cc(F)c(C(=O)O)c(OC5CCC5)c4)ncn3)c(C)oc12.

What is the InChIKey of 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid?

The InChIKey is ZXHZVPDZWAOACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-14-18(19-10-16(28)11-23(35-2)26(19)36-14)6-7-30-24-12-21(31-13-32-24)15-8-20(29)25(27(33)34)22(9-15)37-17-4-3-5-17/h8-13,17H,3-7H2,1-2H3,(H,33,34)(H,30,31,32).

What are the key properties of 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid?

4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid has a molecular weight of 525.96 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid is sourced from PubChem (CID 152729556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).