Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C₄₆H₅₂ClFN₈O₆S — CID 151681531

About Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 151681531) has the molecular formula C₄₆H₅₂ClFN₈O₆S and a molecular weight of 899.49 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 151681531
• Molecular Formula: C₄₆H₅₂ClFN₈O₆S
• Molecular Weight: 899.49 g/mol
• Exact Mass: 898.34
• IUPAC Name: tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(C(C)C)c2N2c3nc(-c4ccccc4F)c(Cl)cc3C(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)=NS2(=O)=O)cc1
• InChI: InChI=1S/C46H52ClFN8O6S/c1-28(2)39-41(44(50-27-49-39)53(25-31-14-18-33(60-8)19-15-31)26-32-16-20-34(61-9)21-17-32)56-42-36(22-37(47)40(51-42)35-12-10-11-13-38(35)48)43(52-63(56,58)59)54-23-30(4)55(24-29(54)3)45(57)62-46(5,6)7/h10-22,27-30H,23-26H2,1-9H3/t29-,30+/m0/s1
• InChIKey: RAQHLKOMMWRJGW-XZWHSSHBSA-N
• XLogP: 9.15
• TPSA: 142.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.49
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 151681531) is tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(C(C)C)c2N2c3nc(-c4ccccc4F)c(Cl)cc3C(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)=NS2(=O)=O)cc1.

What is the InChIKey of Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is RAQHLKOMMWRJGW-XZWHSSHBSA-N. The full InChI is InChI=1S/C46H52ClFN8O6S/c1-28(2)39-41(44(50-27-49-39)53(25-31-14-18-33(60-8)19-15-31)26-32-16-20-34(61-9)21-17-32)56-42-36(22-37(47)40(51-42)35-12-10-11-13-38(35)48)43(52-63(56,58)59)54-23-30(4)55(24-29(54)3)45(57)62-46(5,6)7/h10-22,27-30H,23-26H2,1-9H3/t29-,30+/m0/s1.

What are the key properties of Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 899.49 g/mol, XLogP of 9.15, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 151681531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151681531 — identifiers, structure, computed properties (public domain)

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