tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate

C32H31F2N7O6S — CID 175331178

About tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate (PubChem CID 175331178) has the molecular formula C32H31F2N7O6S and a molecular weight of 679.71 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate
• PubChem CID: 175331178
• Molecular Formula: C32H31F2N7O6S
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.20
• IUPAC Name: tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate
• SMILES: COc1ccc(-n2c(=O)c3c(CN(C)C(C)=O)c(-c4ccc(NC(=O)OC(C)(C)C)nc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
• InChI: InChI=1S/C32H31F2N7O6S/c1-17(42)39(5)15-20-26-28(43)41(24-12-13-25(46-6)38-37-24)31(45)40(16-19-21(33)8-7-9-22(19)34)29(26)48-27(20)18-10-11-23(35-14-18)36-30(44)47-32(2,3)4/h7-14H,15-16H2,1-6H3,(H,35,36,44)
• InChIKey: XNLFQLKBJXBRIB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 150.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate (CID 175331178) is tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate is COc1ccc(-n2c(=O)c3c(CN(C)C(C)=O)c(-c4ccc(NC(=O)OC(C)(C)C)nc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1.

What is the InChIKey of tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate?

The InChIKey is XNLFQLKBJXBRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O6S/c1-17(42)39(5)15-20-26-28(43)41(24-12-13-25(46-6)38-37-24)31(45)40(16-19-21(33)8-7-9-22(19)34)29(26)48-27(20)18-10-11-23(35-14-18)36-30(44)47-32(2,3)4/h7-14H,15-16H2,1-6H3,(H,35,36,44).

What are the key properties of tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate?

tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate has a molecular weight of 679.71 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[[acetyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 175331178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).