2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

C27H26FN3O4 — CID 135381412

IUPAC2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)ccc1CC(=O)O
InChIInChI=1S/C27H26FN3O4/c1-3-35-23-13-18(8-9-19(23)14-26(32)33)22-15-25(31-16-30-22)29-11-10-21-24(34-2)12-17-6-4-5-7-20(17)27(21)28/h4-9,12-13,15-16H,3,10-11,14H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyXNFXHUOQAYYYFT-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.12
Rot. Bonds10

About 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 135381412) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID135381412
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)ccc1CC(=O)O
InChIInChI=1S/C27H26FN3O4/c1-3-35-23-13-18(8-9-19(23)14-26(32)33)22-15-25(31-16-30-22)29-11-10-21-24(34-2)12-17-6-4-5-7-20(17)27(21)28/h4-9,12-13,15-16H,3,10-11,14H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyXNFXHUOQAYYYFT-UHFFFAOYSA-N
XLogP5.12
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 135381412) is 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is XNFXHUOQAYYYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-3-35-23-13-18(8-9-19(23)14-26(32)33)22-15-25(31-16-30-22)29-11-10-21-24(34-2)12-17-6-4-5-7-20(17)27(21)28/h4-9,12-13,15-16H,3,10-11,14H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 475.52 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 135381412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).