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

C25H27FN6O3S — CID 69095997

About 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

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 (PubChem CID 69095997) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 69095997
• Molecular Formula: C25H27FN6O3S
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 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
• SMILES: CSc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)no4)c3)c(=O)n(C(C)C)c2n1
• InChI: InChI=1S/C25H27FN6O3S/c1-13(2)32-21-15(12-27-24(30-21)36-6)9-16(22(32)33)14-7-8-17(26)18(10-14)28-23(34)29-20-11-19(31-35-20)25(3,4)5/h7-13H,1-6H3,(H2,28,29,34)
• InChIKey: JRWHKFKCTSLPJQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CSc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)no4)c3)c(=O)n(C(C)C)c2n1.

What is the InChIKey of 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?

The InChIKey is JRWHKFKCTSLPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-13(2)32-21-15(12-27-24(30-21)36-6)9-16(22(32)33)14-7-8-17(26)18(10-14)28-23(34)29-20-11-19(31-35-20)25(3,4)5/h7-13H,1-6H3,(H2,28,29,34).

What are the key properties of 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?

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 has a molecular weight of 510.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 69095997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).