1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea

C25H27FN6O3 — CID 69037249

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(NC)cc21
InChIInChI=1S/C25H27FN6O3/c1-6-32-19-11-21(27-5)28-13-15(19)9-16(23(32)33)14-7-8-17(26)18(10-14)29-24(34)30-22-12-20(31-35-22)25(2,3)4/h7-13H,6H2,1-5H3,(H,27,28)(H2,29,30,34)
InChIKeyBWWSAKOFIQJSSK-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.19
Rot. Bonds5

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 69037249) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea
PubChem CID69037249
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(NC)cc21
InChIInChI=1S/C25H27FN6O3/c1-6-32-19-11-21(27-5)28-13-15(19)9-16(23(32)33)14-7-8-17(26)18(10-14)29-24(34)30-22-12-20(31-35-22)25(2,3)4/h7-13H,6H2,1-5H3,(H,27,28)(H2,29,30,34)
InChIKeyBWWSAKOFIQJSSK-UHFFFAOYSA-N
XLogP5.19
TPSA114.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea (CID 69037249) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea is CCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(NC)cc21.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea?
The InChIKey is BWWSAKOFIQJSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-6-32-19-11-21(27-5)28-13-15(19)9-16(23(32)33)14-7-8-17(26)18(10-14)29-24(34)30-22-12-20(31-35-22)25(2,3)4/h7-13H,6H2,1-5H3,(H,27,28)(H2,29,30,34).
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea?
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 478.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 69037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).