1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea

C27H31FN8O2S — CID 130313560

About 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea

1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (PubChem CID 130313560) has the molecular formula C27H31FN8O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
• PubChem CID: 130313560
• Molecular Formula: C27H31FN8O2S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.23
• IUPAC Name: 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
• SMILES: CCc1cc(NC(=O)Nc2ccc(-c3cnc(Cc4cc(N5CCC(N(C)C)C5)nc(C)n4)s3)cc2F)no1
• InChI: InChI=1S/C27H31FN8O2S/c1-5-20-13-24(34-38-20)33-27(37)32-22-7-6-17(10-21(22)28)23-14-29-26(39-23)12-18-11-25(31-16(2)30-18)36-9-8-19(15-36)35(3)4/h6-7,10-11,13-14,19H,5,8-9,12,15H2,1-4H3,(H2,32,33,34,37)
• InChIKey: XMFLTBFORVSYOD-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (CID 130313560) is 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is CCc1cc(NC(=O)Nc2ccc(-c3cnc(Cc4cc(N5CCC(N(C)C)C5)nc(C)n4)s3)cc2F)no1.

What is the InChIKey of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?

The InChIKey is XMFLTBFORVSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-5-20-13-24(34-38-20)33-27(37)32-22-7-6-17(10-21(22)28)23-14-29-26(39-23)12-18-11-25(31-16(2)30-18)36-9-8-19(15-36)35(3)4/h6-7,10-11,13-14,19H,5,8-9,12,15H2,1-4H3,(H2,32,33,34,37).

What are the key properties of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?

1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea has a molecular weight of 550.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 130313560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).