5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide

C29H26F2N8O5S — CID 175331182

About 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide

5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide (PubChem CID 175331182) has the molecular formula C29H26F2N8O5S and a molecular weight of 636.64 g/mol. Its IUPAC name is 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide
• PubChem CID: 175331182
• Molecular Formula: C29H26F2N8O5S
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.17
• IUPAC Name: 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide
• SMILES: CNC(=O)c1ccc(C(=O)Nc2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cn1
• InChI: InChI=1S/C29H26F2N8O5S/c1-32-25(41)20-9-8-15(12-33-20)24(40)34-26-17(13-37(2)3)23-27(42)39(21-10-11-22(44-4)36-35-21)29(43)38(28(23)45-26)14-16-18(30)6-5-7-19(16)31/h5-12H,13-14H2,1-4H3,(H,32,41)(H,34,40)
• InChIKey: QPWVIMPBDOOUML-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 153.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide?

The IUPAC name of 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide (CID 175331182) is 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide?

The canonical SMILES for 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide is CNC(=O)c1ccc(C(=O)Nc2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cn1.

What is the InChIKey of 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide?

The InChIKey is QPWVIMPBDOOUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O5S/c1-32-25(41)20-9-8-15(12-33-20)24(40)34-26-17(13-37(2)3)23-27(42)39(21-10-11-22(44-4)36-35-21)29(43)38(28(23)45-26)14-16-18(30)6-5-7-19(16)31/h5-12H,13-14H2,1-4H3,(H,32,41)(H,34,40).

What are the key properties of 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide?

5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide has a molecular weight of 636.64 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-N-methylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 175331182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).