3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide

C33H32F3N7O2 — CID 90742318

About 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide

3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide (PubChem CID 90742318) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide
• PubChem CID: 90742318
• Molecular Formula: C33H32F3N7O2
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.26
• IUPAC Name: 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(N)=O)cc1CC(c1ccc(F)cc1)c1nc(N2CCC(N)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C33H32F3N7O2/c1-18-5-6-20(30(38)44)15-21(18)16-24(19-7-9-22(34)10-8-19)28-25-17-39-33(45)43(29-26(35)3-2-4-27(29)36)31(25)41-32(40-28)42-13-11-23(37)12-14-42/h2-10,15,23-24H,11-14,16-17,37H2,1H3,(H2,38,44)(H,39,45)
• InChIKey: LKMVMFNEEIQZBX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 130.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide?

The IUPAC name of 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide (CID 90742318) is 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1CC(c1ccc(F)cc1)c1nc(N2CCC(N)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide?

The InChIKey is LKMVMFNEEIQZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-18-5-6-20(30(38)44)15-21(18)16-24(19-7-9-22(34)10-8-19)28-25-17-39-33(45)43(29-26(35)3-2-4-27(29)36)31(25)41-32(40-28)42-13-11-23(37)12-14-42/h2-10,15,23-24H,11-14,16-17,37H2,1H3,(H2,38,44)(H,39,45).

What are the key properties of 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide?

3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide has a molecular weight of 615.66 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-(4-fluorophenyl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 90742318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).