1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea

C29H25F4N7O4S — CID 155675053

About 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea

1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 155675053) has the molecular formula C29H25F4N7O4S and a molecular weight of 643.62 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 155675053
• Molecular Formula: C29H25F4N7O4S
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.16
• IUPAC Name: 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNCc1c(-c2ccc(NC(=O)NCC(F)F)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C29H25F4N7O4S/c1-34-12-17-24-26(41)40(22-10-11-23(44-2)38-37-22)29(43)39(14-18-19(30)4-3-5-20(18)31)27(24)45-25(17)15-6-8-16(9-7-15)36-28(42)35-13-21(32)33/h3-11,21,34H,12-14H2,1-2H3,(H2,35,36,42)
• InChIKey: TVIPFELKORKEME-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 132.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 155675053) is 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea is CNCc1c(-c2ccc(NC(=O)NCC(F)F)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F.

What is the InChIKey of 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is TVIPFELKORKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O4S/c1-34-12-17-24-26(41)40(22-10-11-23(44-2)38-37-22)29(43)39(14-18-19(30)4-3-5-20(18)31)27(24)45-25(17)15-6-8-16(9-7-15)36-28(42)35-13-21(32)33/h3-11,21,34H,12-14H2,1-2H3,(H2,35,36,42).

What are the key properties of 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea?

1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 643.62 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 155675053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).