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

C28H28FN3O4 — CID 135381130

IUPAC2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)cc(F)c1CC(=O)O
InChIInChI=1S/C28H28FN3O4/c1-4-36-26-13-19(11-23(29)22(26)14-28(33)34)24-15-27(32-16-31-24)30-10-9-21-17(2)20-8-6-5-7-18(20)12-25(21)35-3/h5-8,11-13,15-16H,4,9-10,14H2,1-3H3,(H,33,34)(H,30,31,32)
InChIKeyHNIMEFSRGAFFIQ-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.43
Rot. Bonds10

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

2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 135381130) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID135381130
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)cc(F)c1CC(=O)O
InChIInChI=1S/C28H28FN3O4/c1-4-36-26-13-19(11-23(29)22(26)14-28(33)34)24-15-27(32-16-31-24)30-10-9-21-17(2)20-8-6-5-7-18(20)12-25(21)35-3/h5-8,11-13,15-16H,4,9-10,14H2,1-3H3,(H,33,34)(H,30,31,32)
InChIKeyHNIMEFSRGAFFIQ-UHFFFAOYSA-N
XLogP5.43
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 135381130) is 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)cc(F)c1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is HNIMEFSRGAFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-4-36-26-13-19(11-23(29)22(26)14-28(33)34)24-15-27(32-16-31-24)30-10-9-21-17(2)20-8-6-5-7-18(20)12-25(21)35-3/h5-8,11-13,15-16H,4,9-10,14H2,1-3H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 489.55 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-fluoro-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 135381130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).