1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea

C22H21ClFN7O3 — CID 69096052

About 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea

1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea (PubChem CID 69096052) has the molecular formula C22H21ClFN7O3 and a molecular weight of 485.91 g/mol. Its IUPAC name is 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
• PubChem CID: 69096052
• Molecular Formula: C22H21ClFN7O3
• Molecular Weight: 485.91 g/mol
• Exact Mass: 485.14
• IUPAC Name: 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
• SMILES: CNc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)C)on4)c(F)cc3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C22H21ClFN7O3/c1-10(2)17-8-18(30-34-17)28-22(33)27-16-6-12(14(23)7-15(16)24)13-5-11-9-26-21(25-3)29-19(11)31(4)20(13)32/h5-10H,1-4H3,(H,25,26,29)(H2,27,28,30,33)
• InChIKey: IXIJDWLMOSTPSC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 126.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.91
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea (CID 69096052) is 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea is CNc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)C)on4)c(F)cc3Cl)c(=O)n(C)c2n1.

What is the InChIKey of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?

The InChIKey is IXIJDWLMOSTPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O3/c1-10(2)17-8-18(30-34-17)28-22(33)27-16-6-12(14(23)7-15(16)24)13-5-11-9-26-21(25-3)29-19(11)31(4)20(13)32/h5-10H,1-4H3,(H,25,26,29)(H2,27,28,30,33).

What are the key properties of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?

1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea has a molecular weight of 485.91 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 69096052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).