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

C26H26ClN3O5 — CID 165174431

IUPAC2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(C)oc4c(OC)cc(Cl)cc34)ncn2)ccc1CC(=O)O
InChIInChI=1S/C26H26ClN3O5/c1-4-34-22-9-16(5-6-17(22)10-25(31)32)21-13-24(30-14-29-21)28-8-7-19-15(2)35-26-20(19)11-18(27)12-23(26)33-3/h5-6,9,11-14H,4,7-8,10H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyVPZBQEOLHLBVLO-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.54
Rot. Bonds10

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

2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid (PubChem CID 165174431) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid
PubChem CID165174431
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(C)oc4c(OC)cc(Cl)cc34)ncn2)ccc1CC(=O)O
InChIInChI=1S/C26H26ClN3O5/c1-4-34-22-9-16(5-6-17(22)10-25(31)32)21-13-24(30-14-29-21)28-8-7-19-15(2)35-26-20(19)11-18(27)12-23(26)33-3/h5-6,9,11-14H,4,7-8,10H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyVPZBQEOLHLBVLO-UHFFFAOYSA-N
XLogP5.54
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid (CID 165174431) is 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid is CCOc1cc(-c2cc(NCCc3c(C)oc4c(OC)cc(Cl)cc34)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid?
The InChIKey is VPZBQEOLHLBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-4-34-22-9-16(5-6-17(22)10-25(31)32)21-13-24(30-14-29-21)28-8-7-19-15(2)35-26-20(19)11-18(27)12-23(26)33-3/h5-6,9,11-14H,4,7-8,10H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid?
2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid has a molecular weight of 495.96 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid is sourced from PubChem (CID 165174431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).