1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

C25H27FN6O3 — CID 69297354

IUPAC1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C(C)(C)C)no3)c(F)cc2C)cc2cnc(N)cc21
InChIInChI=1S/C25H27FN6O3/c1-6-32-19-10-21(27)28-12-14(19)8-16(23(32)33)15-9-18(17(26)7-13(15)2)29-24(34)30-22-11-20(31-35-22)25(3,4)5/h7-12H,6H2,1-5H3,(H2,27,28)(H2,29,30,34)
InChIKeyPJCYDVCZPBBWGU-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.04
Rot. Bonds4

About 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (PubChem CID 69297354) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
PubChem CID69297354
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C(C)(C)C)no3)c(F)cc2C)cc2cnc(N)cc21
InChIInChI=1S/C25H27FN6O3/c1-6-32-19-10-21(27)28-12-14(19)8-16(23(32)33)15-9-18(17(26)7-13(15)2)29-24(34)30-22-11-20(31-35-22)25(3,4)5/h7-12H,6H2,1-5H3,(H2,27,28)(H2,29,30,34)
InChIKeyPJCYDVCZPBBWGU-UHFFFAOYSA-N
XLogP5.04
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
CID 68983439
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
CID 69298891
7-amino-3-(5-amino-4-fluoro-2-methylphenyl)-1-ethyl-1,6-naphthyridin-2-one
CID 69038373
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea
CID 69297529
1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
CID 69297436
1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 68983802
1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 68984161
1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 67063035
1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
CID 69094751
1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
CID 69089118
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-methylsulfanyl-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl)phenyl]urea
CID 69095997
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea
CID 69297846

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (CID 69297354) is 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is CCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C(C)(C)C)no3)c(F)cc2C)cc2cnc(N)cc21.
What is the InChIKey of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The InChIKey is PJCYDVCZPBBWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-6-32-19-10-21(27)28-12-14(19)8-16(23(32)33)15-9-18(17(26)7-13(15)2)29-24(34)30-22-11-20(31-35-22)25(3,4)5/h7-12H,6H2,1-5H3,(H2,27,28)(H2,29,30,34).
What are the key properties of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea has a molecular weight of 478.53 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 69297354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).