2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C27H24FN3O3 — CID 150834523

IUPAC2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4ccccc4c3F)ncn2)cc1OC1CCC1
InChIInChI=1S/C27H24FN3O3/c28-26-18(9-8-17-4-1-2-7-21(17)26)12-13-29-25-15-23(30-16-31-25)19-10-11-22(27(32)33)24(14-19)34-20-5-3-6-20/h1-2,4,7-11,14-16,20H,3,5-6,12-13H2,(H,32,33)(H,29,30,31)
InChIKeyKMRRDDJPWYDHEH-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.72
Rot. Bonds8

About 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 150834523) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID150834523
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4ccccc4c3F)ncn2)cc1OC1CCC1
InChIInChI=1S/C27H24FN3O3/c28-26-18(9-8-17-4-1-2-7-21(17)26)12-13-29-25-15-23(30-16-31-25)19-10-11-22(27(32)33)24(14-19)34-20-5-3-6-20/h1-2,4,7-11,14-16,20H,3,5-6,12-13H2,(H,32,33)(H,29,30,31)
InChIKeyKMRRDDJPWYDHEH-UHFFFAOYSA-N
XLogP5.72
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 150834523) is 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2cc(NCCc3ccc4ccccc4c3F)ncn2)cc1OC1CCC1.
What is the InChIKey of 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is KMRRDDJPWYDHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c28-26-18(9-8-17-4-1-2-7-21(17)26)12-13-29-25-15-23(30-16-31-25)19-10-11-22(27(32)33)24(14-19)34-20-5-3-6-20/h1-2,4,7-11,14-16,20H,3,5-6,12-13H2,(H,32,33)(H,29,30,31).
What are the key properties of 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 457.51 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-4-[6-[2-(1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150834523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).