2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C28H26FN3O4 — CID 135380302

IUPAC2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCOc1cc2ccccc2c(F)c1CCNc1cc(-c2ccc(C(=O)O)c(OC3CCC3)c2)ncn1
InChIInChI=1S/C28H26FN3O4/c1-35-24-13-17-5-2-3-8-20(17)27(29)21(24)11-12-30-26-15-23(31-16-32-26)18-9-10-22(28(33)34)25(14-18)36-19-6-4-7-19/h2-3,5,8-10,13-16,19H,4,6-7,11-12H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyLHOUZODIUKAIFU-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.73
Rot. Bonds9

About 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135380302) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135380302
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCOc1cc2ccccc2c(F)c1CCNc1cc(-c2ccc(C(=O)O)c(OC3CCC3)c2)ncn1
InChIInChI=1S/C28H26FN3O4/c1-35-24-13-17-5-2-3-8-20(17)27(29)21(24)11-12-30-26-15-23(31-16-32-26)18-9-10-22(28(33)34)25(14-18)36-19-6-4-7-19/h2-3,5,8-10,13-16,19H,4,6-7,11-12H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyLHOUZODIUKAIFU-UHFFFAOYSA-N
XLogP5.73
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135380302) is 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is COc1cc2ccccc2c(F)c1CCNc1cc(-c2ccc(C(=O)O)c(OC3CCC3)c2)ncn1.
What is the InChIKey of 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is LHOUZODIUKAIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-35-24-13-17-5-2-3-8-20(17)27(29)21(24)11-12-30-26-15-23(31-16-32-26)18-9-10-22(28(33)34)25(14-18)36-19-6-4-7-19/h2-3,5,8-10,13-16,19H,4,6-7,11-12H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 487.53 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135380302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).