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

C26H31ClFN7O3S — CID 175092701

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

ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 175092701) has the molecular formula C26H31ClFN7O3S and a molecular weight of 576.10 g/mol. Its IUPAC name is ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
• PubChem CID: 175092701
• Molecular Formula: C26H31ClFN7O3S
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.19
• IUPAC Name: ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(Cl)cc(F)cc4C(C)C)s3)nc(C)n2)CC1
• InChI: InChI=1S/C26H31ClFN7O3S/c1-5-38-23(36)14-34-6-8-35(9-7-34)22-12-21(30-16(4)31-22)32-26-29-13-20(39-26)25(37)33-24-18(15(2)3)10-17(28)11-19(24)27/h10-13,15H,5-9,14H2,1-4H3,(H,33,37)(H,29,30,31,32)
• InChIKey: TXGMMFZINTXAGV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (CID 175092701) is ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)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-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?

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

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

The InChIKey is TXGMMFZINTXAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O3S/c1-5-38-23(36)14-34-6-8-35(9-7-34)22-12-21(30-16(4)31-22)32-26-29-13-20(39-26)25(37)33-24-18(15(2)3)10-17(28)11-19(24)27/h10-13,15H,5-9,14H2,1-4H3,(H,33,37)(H,29,30,31,32).

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

ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 576.10 g/mol, XLogP of 4.84, 9 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-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 175092701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).