1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea

C24H28FN7O3 — CID 24810939

About 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea

1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 24810939) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 24810939
• Molecular Formula: C24H28FN7O3
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.22
• IUPAC Name: 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea
• SMILES: CNc1cc2c(cn1)CN(c1cc(NC(=O)Nc3cnc(C(C)(C)C)o3)c(F)cc1C)C(=O)N2C
• InChI: InChI=1S/C24H28FN7O3/c1-13-7-15(25)16(29-22(33)30-20-11-28-21(35-20)24(2,3)4)8-17(13)32-12-14-10-27-19(26-5)9-18(14)31(6)23(32)34/h7-11H,12H2,1-6H3,(H,26,27)(H2,29,30,33)
• InChIKey: GGEDMNHAGYGPJF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 115.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea?

The IUPAC name of 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea (CID 24810939) is 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea?

The canonical SMILES for 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea is CNc1cc2c(cn1)CN(c1cc(NC(=O)Nc3cnc(C(C)(C)C)o3)c(F)cc1C)C(=O)N2C.

What is the InChIKey of 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea?

The InChIKey is GGEDMNHAGYGPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-13-7-15(25)16(29-22(33)30-20-11-28-21(35-20)24(2,3)4)8-17(13)32-12-14-10-27-19(26-5)9-18(14)31(6)23(32)34/h7-11H,12H2,1-6H3,(H,26,27)(H2,29,30,33).

What are the key properties of 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea?

1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 481.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-1,3-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 24810939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).