ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate

C25H30FN7O3S — CID 175102425

About ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate

ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 175102425) has the molecular formula C25H30FN7O3S and a molecular weight of 527.63 g/mol. Its IUPAC name is ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
• PubChem CID: 175102425
• Molecular Formula: C25H30FN7O3S
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.21
• IUPAC Name: ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cc(F)cc4C)s3)nc(C)n2)CC1
• InChI: InChI=1S/C25H30FN7O3S/c1-5-36-22(34)14-32-6-8-33(9-7-32)21-12-20(28-17(4)29-21)30-25-27-13-19(37-25)24(35)31-23-15(2)10-18(26)11-16(23)3/h10-13H,5-9,14H2,1-4H3,(H,31,35)(H,27,28,29,30)
• InChIKey: LNHUMRKWFHCHQI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (CID 175102425) is ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cc(F)cc4C)s3)nc(C)n2)CC1.

What is the InChIKey of ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?

The InChIKey is LNHUMRKWFHCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3S/c1-5-36-22(34)14-32-6-8-33(9-7-32)21-12-20(28-17(4)29-21)30-25-27-13-19(37-25)24(35)31-23-15(2)10-18(26)11-16(23)3/h10-13H,5-9,14H2,1-4H3,(H,31,35)(H,27,28,29,30).

What are the key properties of ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?

ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 527.63 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 175102425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).