ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate

C26H32ClN7O3S — CID 87205523

About ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate

ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate (PubChem CID 87205523) has the molecular formula C26H32ClN7O3S and a molecular weight of 558.11 g/mol. Its IUPAC name is ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate
• PubChem CID: 87205523
• Molecular Formula: C26H32ClN7O3S
• Molecular Weight: 558.11 g/mol
• Exact Mass: 557.20
• IUPAC Name: ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate
• SMILES: CCOC(=O)CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C26H32ClN7O3S/c1-4-37-23(35)9-6-10-33-11-13-34(14-12-33)22-15-21(29-18(3)30-22)31-26-28-16-20(38-26)25(36)32-24-17(2)7-5-8-19(24)27/h5,7-8,15-16H,4,6,9-14H2,1-3H3,(H,32,36)(H,28,29,30,31)
• InChIKey: PFVMTSXWLVYDQP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.11
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate (CID 87205523) is ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate.

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

The canonical SMILES for ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

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

The InChIKey is PFVMTSXWLVYDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3S/c1-4-37-23(35)9-6-10-33-11-13-34(14-12-33)22-15-21(29-18(3)30-22)31-26-28-16-20(38-26)25(36)32-24-17(2)7-5-8-19(24)27/h5,7-8,15-16H,4,6,9-14H2,1-3H3,(H,32,36)(H,28,29,30,31).

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

ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate has a molecular weight of 558.11 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate is sourced from PubChem (CID 87205523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).