3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide

C30H30F2N8O4S — CID 59208060

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide (PubChem CID 59208060) has the molecular formula C30H30F2N8O4S and a molecular weight of 636.69 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide
• PubChem CID: 59208060
• Molecular Formula: C30H30F2N8O4S
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.21
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C30H30F2N8O4S/c1-17-10-11-18(28(41)36-19-6-4-7-20(15-19)45(33,43)44)14-21(17)25-22-16-35-30(42)40(26-23(31)8-5-9-24(26)32)27(22)38-29(37-25)34-12-13-39(2)3/h4-11,14-15H,12-13,16H2,1-3H3,(H,35,42)(H,36,41)(H2,33,43,44)(H,34,37,38)
• InChIKey: OMWHRFZPKYYAPL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 162.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide (CID 59208060) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide is Cc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide?

The InChIKey is OMWHRFZPKYYAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O4S/c1-17-10-11-18(28(41)36-19-6-4-7-20(15-19)45(33,43)44)14-21(17)25-22-16-35-30(42)40(26-23(31)8-5-9-24(26)32)27(22)38-29(37-25)34-12-13-39(2)3/h4-11,14-15H,12-13,16H2,1-3H3,(H,35,42)(H,36,41)(H2,33,43,44)(H,34,37,38).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide?

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide has a molecular weight of 636.69 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide is sourced from PubChem (CID 59208060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).