3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide

C58H50F6N12O5S — CID 160906739

About 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide

3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide (PubChem CID 160906739) has the molecular formula C58H50F6N12O5S and a molecular weight of 1141.17 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
• PubChem CID: 160906739
• Molecular Formula: C58H50F6N12O5S
• Molecular Weight: 1141.17 g/mol
• Exact Mass: 1140.37
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NCCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C31H30F3N7O2.C27H20F3N5O3S/c1-18-8-9-19(29(42)37-21-12-10-20(32)11-13-21)16-22(18)26-23-17-36-31(43)41(27-24(33)6-4-7-25(27)34)28(23)39-30(38-26)35-14-5-15-40(2)3;1-14-6-7-15(25(36)32-17-10-8-16(28)9-11-17)12-18(14)22-19-13-31-27(37)35(23-20(29)4-3-5-21(23)30)24(19)34-26(33-22)39(2)38/h4,6-13,16H,5,14-15,17H2,1-3H3,(H,36,43)(H,37,42)(H,35,38,39);3-12H,13H2,1-2H3,(H,31,37)(H,32,36)
• InChIKey: SQFZLBDTQGJGNK-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 206.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.17
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide (CID 160906739) is 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NCCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

The InChIKey is SQFZLBDTQGJGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2.C27H20F3N5O3S/c1-18-8-9-19(29(42)37-21-12-10-20(32)11-13-21)16-22(18)26-23-17-36-31(43)41(27-24(33)6-4-7-25(27)34)28(23)39-30(38-26)35-14-5-15-40(2)3;1-14-6-7-15(25(36)32-17-10-8-16(28)9-11-17)12-18(14)22-19-13-31-27(37)35(23-20(29)4-3-5-21(23)30)24(19)34-26(33-22)39(2)38/h4,6-13,16H,5,14-15,17H2,1-3H3,(H,36,43)(H,37,42)(H,35,38,39);3-12H,13H2,1-2H3,(H,31,37)(H,32,36).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide has a molecular weight of 1141.17 g/mol, XLogP of 11.07, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide is sourced from PubChem (CID 160906739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).