1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione

C31H29F2N5O4S — CID 167018322

About 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167018322) has the molecular formula C31H29F2N5O4S and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 167018322
• Molecular Formula: C31H29F2N5O4S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.19
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CNc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC4COC4)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C31H29F2N5O4S/c1-34-19-9-7-18(8-10-19)28-23(14-36(2)3)27-29(39)38(20-11-12-26(35-13-20)42-21-16-41-17-21)31(40)37(30(27)43-28)15-22-24(32)5-4-6-25(22)33/h4-13,21,34H,14-17H2,1-3H3
• InChIKey: FYYMTWFBIWUOGH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 167018322) is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is CNc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC4COC4)nc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is FYYMTWFBIWUOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4S/c1-34-19-9-7-18(8-10-19)28-23(14-36(2)3)27-29(39)38(20-11-12-26(35-13-20)42-21-16-41-17-21)31(40)37(30(27)43-28)15-22-24(32)5-4-6-25(22)33/h4-13,21,34H,14-17H2,1-3H3.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 605.67 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(methylamino)phenyl]-3-[6-(oxetan-3-yloxy)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167018322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).