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

C24H28FN7O4 — CID 24812540

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

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 24812540) has the molecular formula C24H28FN7O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 24812540
• Molecular Formula: C24H28FN7O4
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea
• SMILES: CNc1cc2c(cn1)CN(c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)C(=O)N2CCO
• InChI: InChI=1S/C24H28FN7O4/c1-24(2,3)19-11-21(36-30-19)29-22(34)28-17-9-15(5-6-16(17)25)32-13-14-12-27-20(26-4)10-18(14)31(7-8-33)23(32)35/h5-6,9-12,33H,7-8,13H2,1-4H3,(H,26,27)(H2,28,29,34)
• InChIKey: DKUPWCQNWDJBDI-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 135.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea (CID 24812540) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea is CNc1cc2c(cn1)CN(c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)C(=O)N2CCO.

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

The InChIKey is DKUPWCQNWDJBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O4/c1-24(2,3)19-11-21(36-30-19)29-22(34)28-17-9-15(5-6-16(17)25)32-13-14-12-27-20(26-4)10-18(14)31(7-8-33)23(32)35/h5-6,9-12,33H,7-8,13H2,1-4H3,(H,26,27)(H2,28,29,34).

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

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 497.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 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-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 24812540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).