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

C29H28F2N8O4S — CID 175664820

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

1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 175664820) has the molecular formula C29H28F2N8O4S and a molecular weight of 622.66 g/mol. Its IUPAC name is 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea
• PubChem CID: 175664820
• Molecular Formula: C29H28F2N8O4S
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.19
• IUPAC Name: 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cn1
• InChI: InChI=1S/C29H28F2N8O4S/c1-5-32-28(41)34-21-10-9-16(13-33-21)25-18(14-37(2)3)24-26(40)39(22-11-12-23(43-4)36-35-22)29(42)38(27(24)44-25)15-17-19(30)7-6-8-20(17)31/h6-13H,5,14-15H2,1-4H3,(H2,32,33,34,41)
• InChIKey: YXXXSUDIPZNCIJ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea (CID 175664820) is 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea.

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

The canonical SMILES for 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cn1.

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

The InChIKey is YXXXSUDIPZNCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O4S/c1-5-32-28(41)34-21-10-9-16(13-33-21)25-18(14-37(2)3)24-26(40)39(22-11-12-23(43-4)36-35-22)29(42)38(27(24)44-25)15-17-19(30)7-6-8-20(17)31/h6-13H,5,14-15H2,1-4H3,(H2,32,33,34,41).

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

1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 622.66 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 175664820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).