2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

C26H25F2N3O3S — CID 165174446

IUPAC2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)c(F)cc1CC(=O)O
InChIInChI=1S/C26H25F2N3O3S/c1-4-34-23-11-20(21(28)8-16(23)9-25(32)33)22-12-24(31-13-30-22)29-6-5-18-15(3)35-26-14(2)7-17(27)10-19(18)26/h7-8,10-13H,4-6,9H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyCAHVSSXQVAXHRJ-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.93
Rot. Bonds9

About 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 165174446) has the molecular formula C26H25F2N3O3S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID165174446
Molecular FormulaC26H25F2N3O3S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)c(F)cc1CC(=O)O
InChIInChI=1S/C26H25F2N3O3S/c1-4-34-23-11-20(21(28)8-16(23)9-25(32)33)22-12-24(31-13-30-22)29-6-5-18-15(3)35-26-14(2)7-17(27)10-19(18)26/h7-8,10-13H,4-6,9H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyCAHVSSXQVAXHRJ-UHFFFAOYSA-N
XLogP5.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 165174446) is 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)c(F)cc1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is CAHVSSXQVAXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3S/c1-4-34-23-11-20(21(28)8-16(23)9-25(32)33)22-12-24(31-13-30-22)29-6-5-18-15(3)35-26-14(2)7-17(27)10-19(18)26/h7-8,10-13H,4-6,9H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 497.57 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 165174446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).