ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C26H35N7O5S — CID 11318932

About ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 11318932) has the molecular formula C26H35N7O5S and a molecular weight of 557.68 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 11318932
• Molecular Formula: C26H35N7O5S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.24
• IUPAC Name: ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C
• InChI: InChI=1S/C26H35N7O5S/c1-7-38-24(34)23-16(2)28-26(39-23)31-25-29-20(14-21(30-25)33-10-8-27-9-11-33)32(3)15-17-12-18(35-4)22(37-6)19(13-17)36-5/h12-14,27H,7-11,15H2,1-6H3,(H,28,29,30,31)
• InChIKey: CELAACRDIWTXLD-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 123.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 11318932) is ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is CELAACRDIWTXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O5S/c1-7-38-24(34)23-16(2)28-26(39-23)31-25-29-20(14-21(30-25)33-10-8-27-9-11-33)32(3)15-17-12-18(35-4)22(37-6)19(13-17)36-5/h12-14,27H,7-11,15H2,1-6H3,(H,28,29,30,31).

What are the key properties of ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 557.68 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 11318932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).