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

C28H36ClN7O3S — CID 87205495

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

ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate (PubChem CID 87205495) has the molecular formula C28H36ClN7O3S and a molecular weight of 586.16 g/mol. Its IUPAC name is ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate
• PubChem CID: 87205495
• Molecular Formula: C28H36ClN7O3S
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.23
• IUPAC Name: ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate
• SMILES: CCOC(=O)CCCCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C28H36ClN7O3S/c1-4-39-25(37)11-6-5-7-12-35-13-15-36(16-14-35)24-17-23(31-20(3)32-24)33-28-30-18-22(40-28)27(38)34-26-19(2)9-8-10-21(26)29/h8-10,17-18H,4-7,11-16H2,1-3H3,(H,34,38)(H,30,31,32,33)
• InChIKey: WIQLMFLLLCYZCF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate (CID 87205495) is ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate.

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

The canonical SMILES for ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate is CCOC(=O)CCCCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

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

The InChIKey is WIQLMFLLLCYZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3S/c1-4-39-25(37)11-6-5-7-12-35-13-15-36(16-14-35)24-17-23(31-20(3)32-24)33-28-30-18-22(40-28)27(38)34-26-19(2)9-8-10-21(26)29/h8-10,17-18H,4-7,11-16H2,1-3H3,(H,34,38)(H,30,31,32,33).

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

ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate has a molecular weight of 586.16 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate is sourced from PubChem (CID 87205495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).