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

C26H30FN7O3 — CID 69298891

About 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

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 (PubChem CID 69298891) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 69298891
• Molecular Formula: C26H30FN7O3
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.24
• IUPAC Name: 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
• SMILES: CNc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)c(F)cc3C)c(=O)n(C(C)C)c2n1
• InChI: InChI=1S/C26H30FN7O3/c1-13(2)34-22-15(12-29-24(28-7)32-22)9-17(23(34)35)16-10-19(18(27)8-14(16)3)30-25(36)31-21-11-20(33-37-21)26(4,5)6/h8-13H,1-7H3,(H,28,29,32)(H2,30,31,36)
• InChIKey: OINOFVJVXAZQJG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 126.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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-4-methyl-5-[2-(methylamino)-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-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69298891) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)c(F)cc3C)c(=O)n(C(C)C)c2n1.

What is the InChIKey of 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?

The InChIKey is OINOFVJVXAZQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-13(2)34-22-15(12-29-24(28-7)32-22)9-17(23(34)35)16-10-19(18(27)8-14(16)3)30-25(36)31-21-11-20(33-37-21)26(4,5)6/h8-13H,1-7H3,(H,28,29,32)(H2,30,31,36).

What are the key properties of 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?

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 has a molecular weight of 507.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 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-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69298891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).