5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione

C39H34F2N4O4S — CID 160889913

About 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione

5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 160889913) has the molecular formula C39H34F2N4O4S and a molecular weight of 692.79 g/mol. Its IUPAC name is 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 160889913
• Molecular Formula: C39H34F2N4O4S
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.23
• IUPAC Name: 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCC(=O)Cc1ccc(-c2sc3c(c2CN(C)Cc2ccc(C(C)=O)cn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C39H34F2N4O4S/c1-4-30(47)19-25-13-15-26(16-14-25)36-32(22-43(3)21-28-18-17-27(20-42-28)24(2)46)35-37(48)45(29-9-6-5-7-10-29)39(49)44(38(35)50-36)23-31-33(40)11-8-12-34(31)41/h5-18,20H,4,19,21-23H2,1-3H3
• InChIKey: SOCZACXQGVLVCA-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 94.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (CID 160889913) is 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is CCC(=O)Cc1ccc(-c2sc3c(c2CN(C)Cc2ccc(C(C)=O)cn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is SOCZACXQGVLVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N4O4S/c1-4-30(47)19-25-13-15-26(16-14-25)36-32(22-43(3)21-28-18-17-27(20-42-28)24(2)46)35-37(48)45(29-9-6-5-7-10-29)39(49)44(38(35)50-36)23-31-33(40)11-8-12-34(31)41/h5-18,20H,4,19,21-23H2,1-3H3.

What are the key properties of 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?

5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 692.79 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 160889913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).