4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide

C58H61ClF5N13O3 — CID 159548205

About 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide

4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide (PubChem CID 159548205) has the molecular formula C58H61ClF5N13O3 and a molecular weight of 1118.66 g/mol. Its IUPAC name is 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide
• PubChem CID: 159548205
• Molecular Formula: C58H61ClF5N13O3
• Molecular Weight: 1118.66 g/mol
• Exact Mass: 1117.46
• IUPAC Name: 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N2CCC(N3CCCCC3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C1NCc2c(Cl)nc(N3CCC(N4CCCCC4)CC3)nc2N1c1c(F)cccc1F
• InChI: InChI=1S/C36H36F3N7O2.C22H25ClF2N6O/c1-22-8-9-23(34(47)41-25-12-10-24(37)11-13-25)20-27(22)31-28-21-40-36(48)46(32-29(38)6-5-7-30(32)39)33(28)43-35(42-31)45-18-14-26(15-19-45)44-16-3-2-4-17-44;23-19-15-13-26-22(32)31(18-16(24)5-4-6-17(18)25)20(15)28-21(27-19)30-11-7-14(8-12-30)29-9-2-1-3-10-29/h5-13,20,26H,2-4,14-19,21H2,1H3,(H,40,48)(H,41,47);4-6,14H,1-3,7-13H2,(H,26,32)
• InChIKey: MFBHMZMZHTZCLF-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 158.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.66
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide?

The IUPAC name of 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide (CID 159548205) is 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide.

What is the SMILES notation for 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide?

The canonical SMILES for 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N2CCC(N3CCCCC3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C1NCc2c(Cl)nc(N3CCC(N4CCCCC4)CC3)nc2N1c1c(F)cccc1F.

What is the InChIKey of 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide?

The InChIKey is MFBHMZMZHTZCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O2.C22H25ClF2N6O/c1-22-8-9-23(34(47)41-25-12-10-24(37)11-13-25)20-27(22)31-28-21-40-36(48)46(32-29(38)6-5-7-30(32)39)33(28)43-35(42-31)45-18-14-26(15-19-45)44-16-3-2-4-17-44;23-19-15-13-26-22(32)31(18-16(24)5-4-6-17(18)25)20(15)28-21(27-19)30-11-7-14(8-12-30)29-9-2-1-3-10-29/h5-13,20,26H,2-4,14-19,21H2,1H3,(H,40,48)(H,41,47);4-6,14H,1-3,7-13H2,(H,26,32).

What are the key properties of 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide?

4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide has a molecular weight of 1118.66 g/mol, XLogP of 11.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-8-(2,6-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;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-fluorophenyl)-4-methylbenzamide is sourced from PubChem (CID 159548205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).