3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C28H31F2N7O2 — CID 59207986

About 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 59207986) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 59207986
• Molecular Formula: C28H31F2N7O2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCN(C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C28H31F2N7O2/c1-16(2)32-26(38)18-9-8-17(3)19(14-18)23-20-15-31-28(39)37(24-21(29)6-5-7-22(24)30)25(20)34-27(33-23)36-12-10-35(4)11-13-36/h5-9,14,16H,10-13,15H2,1-4H3,(H,31,39)(H,32,38)
• InChIKey: MGGZFSLOWZDALV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 59207986) is 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCN(C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is MGGZFSLOWZDALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-16(2)32-26(38)18-9-8-17(3)19(14-18)23-20-15-31-28(39)37(24-21(29)6-5-7-22(24)30)25(20)34-27(33-23)36-12-10-35(4)11-13-36/h5-9,14,16H,10-13,15H2,1-4H3,(H,31,39)(H,32,38).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 535.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59207986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).