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

C22H22ClFN8O2S — CID 69298834

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

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69298834) has the molecular formula C22H22ClFN8O2S and a molecular weight of 516.99 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 69298834
• Molecular Formula: C22H22ClFN8O2S
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.13
• IUPAC Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNc1ncc2cc(-c3cc(NC(=O)Nc4nnc(C(C)(C)C)s4)c(F)cc3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C22H22ClFN8O2S/c1-22(2,3)18-30-31-21(35-18)29-20(34)27-15-7-11(13(23)8-14(15)24)12-6-10-9-26-19(25-4)28-16(10)32(5)17(12)33/h6-9H,1-5H3,(H,25,26,28)(H2,27,29,31,34)
• InChIKey: LUJYXFLNBQBRDP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69298834) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3cc(NC(=O)Nc4nnc(C(C)(C)C)s4)c(F)cc3Cl)c(=O)n(C)c2n1.

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

The InChIKey is LUJYXFLNBQBRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8O2S/c1-22(2,3)18-30-31-21(35-18)29-20(34)27-15-7-11(13(23)8-14(15)24)12-6-10-9-26-19(25-4)28-16(10)32(5)17(12)33/h6-9H,1-5H3,(H,25,26,28)(H2,27,29,31,34).

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

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 516.99 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69298834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).