6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide

C39H35F2N5O4S — CID 147572241

About 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide

6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide (PubChem CID 147572241) has the molecular formula C39H35F2N5O4S and a molecular weight of 707.80 g/mol. Its IUPAC name is 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide
• PubChem CID: 147572241
• Molecular Formula: C39H35F2N5O4S
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.24
• IUPAC Name: 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide
• SMILES: CCC(=O)Cc1ccc(-c2sc3c(c2CN(C)Cc2ccc(C(=O)NC)cn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C39H35F2N5O4S/c1-4-29(47)19-24-13-15-25(16-14-24)35-31(22-44(3)21-27-18-17-26(20-43-27)36(48)42-2)34-37(49)46(28-9-6-5-7-10-28)39(50)45(38(34)51-35)23-30-32(40)11-8-12-33(30)41/h5-18,20H,4,19,21-23H2,1-3H3,(H,42,48)
• InChIKey: FUTKODVGYXWJIG-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide?

The IUPAC name of 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide (CID 147572241) is 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide is CCC(=O)Cc1ccc(-c2sc3c(c2CN(C)Cc2ccc(C(=O)NC)cn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide?

The InChIKey is FUTKODVGYXWJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2N5O4S/c1-4-29(47)19-24-13-15-25(16-14-24)35-31(22-44(3)21-27-18-17-26(20-43-27)36(48)42-2)34-37(49)46(28-9-6-5-7-10-28)39(50)45(38(34)51-35)23-30-32(40)11-8-12-33(30)41/h5-18,20H,4,19,21-23H2,1-3H3,(H,42,48).

What are the key properties of 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide?

6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide has a molecular weight of 707.80 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 147572241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).