1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione

C29H25F2N7O3S — CID 166067588

About 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 166067588) has the molecular formula C29H25F2N7O3S and a molecular weight of 589.63 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 166067588
• Molecular Formula: C29H25F2N7O3S
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.17
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4cccc5nn(C)cc45)sc3n(Cc3c(F)cccc3F)c2=O)nn1
• InChI: InChI=1S/C29H25F2N7O3S/c1-35(2)13-19-25-27(39)38(23-11-12-24(41-4)33-32-23)29(40)37(15-18-20(30)8-6-9-21(18)31)28(25)42-26(19)16-7-5-10-22-17(16)14-36(3)34-22/h5-12,14H,13,15H2,1-4H3
• InChIKey: RFIJPWIYTNMMIB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 100.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 166067588) is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4cccc5nn(C)cc45)sc3n(Cc3c(F)cccc3F)c2=O)nn1.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RFIJPWIYTNMMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O3S/c1-35(2)13-19-25-27(39)38(23-11-12-24(41-4)33-32-23)29(40)37(15-18-20(30)8-6-9-21(18)31)28(25)42-26(19)16-7-5-10-22-17(16)14-36(3)34-22/h5-12,14H,13,15H2,1-4H3.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 589.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-6-(2-methylindazol-4-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 166067588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).