1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C30H26F5N7O5S — CID 162514345

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 162514345) has the molecular formula C30H26F5N7O5S and a molecular weight of 691.64 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 162514345
• Molecular Formula: C30H26F5N7O5S
• Molecular Weight: 691.64 g/mol
• Exact Mass: 691.16
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OCC(F)(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C30H26F5N7O5S/c1-40(2)13-19-24-26(43)42(22-11-12-23(38-37-22)47-15-30(33,34)35)29(45)41(14-18-20(31)5-4-6-21(18)32)27(24)48-25(19)16-7-9-17(10-8-16)36-28(44)39-46-3/h4-12H,13-15H2,1-3H3,(H2,36,39,44)
• InChIKey: KBSRPHVCAQMYOJ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 162514345) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OCC(F)(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is KBSRPHVCAQMYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N7O5S/c1-40(2)13-19-24-26(43)42(22-11-12-23(38-37-22)47-15-30(33,34)35)29(45)41(14-18-20(31)5-4-6-21(18)32)27(24)48-25(19)16-7-9-17(10-8-16)36-28(44)39-46-3/h4-12H,13-15H2,1-3H3,(H2,36,39,44).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 691.64 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 162514345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).