3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide

C53H54F4N12O6S — CID 158657103

About 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (PubChem CID 158657103) has the molecular formula C53H54F4N12O6S and a molecular weight of 1063.15 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
• PubChem CID: 158657103
• Molecular Formula: C53H54F4N12O6S
• Molecular Weight: 1063.15 g/mol
• Exact Mass: 1062.39
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(C)c(-c2nc(N3CCC(N4CCCCC4)CC3)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.CNC(=O)c1ccc(C)c(-c2nc(S(C)(=O)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
• InChI: InChI=1S/C31H35F2N7O2.C22H19F2N5O4S/c1-19-9-10-20(29(41)34-2)17-22(19)26-23-18-35-31(42)40(27-24(32)7-6-8-25(27)33)28(23)37-30(36-26)39-15-11-21(12-16-39)38-13-4-3-5-14-38;1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)34(3,32)33/h6-10,17,21H,3-5,11-16,18H2,1-2H3,(H,34,41)(H,35,42);4-9H,10H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: ICGWZRZEGBHXBM-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 215.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.15
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (CID 158657103) is 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2nc(N3CCC(N4CCCCC4)CC3)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.CNC(=O)c1ccc(C)c(-c2nc(S(C)(=O)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?

The InChIKey is ICGWZRZEGBHXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2.C22H19F2N5O4S/c1-19-9-10-20(29(41)34-2)17-22(19)26-23-18-35-31(42)40(27-24(32)7-6-8-25(27)33)28(23)37-30(36-26)39-15-11-21(12-16-39)38-13-4-3-5-14-38;1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)34(3,32)33/h6-10,17,21H,3-5,11-16,18H2,1-2H3,(H,34,41)(H,35,42);4-9H,10H2,1-3H3,(H,25,30)(H,26,31).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?

3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide has a molecular weight of 1063.15 g/mol, XLogP of 7.76, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 158657103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).