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

IUPAC4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid
SMILESCOc1cc(Cl)cc2c(CCNc3cc(-c4cc(F)c(C(=O)O)c(OC5CCC5)c4)ncn3)c(C)oc12
InChIInChI=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)
InChIKeyZXHZVPDZWAOACA-UHFFFAOYSA-N
MW525.96 g/mol
LogP6.28
Rot. Bonds9

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 Name4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid
PubChem CID152729556
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxy-6-fluorobenzoic acid
SMILESCOc1cc(Cl)cc2c(CCNc3cc(-c4cc(F)c(C(=O)O)c(OC5CCC5)c4)ncn3)c(C)oc12
InChIInChI=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)
InChIKeyZXHZVPDZWAOACA-UHFFFAOYSA-N
XLogP6.28
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).