4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid

C32H29F6N7O4 — CID 87544479

About 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid

4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 87544479) has the molecular formula C32H29F6N7O4 and a molecular weight of 689.62 g/mol. Its IUPAC name is 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87544479
• Molecular Formula: C32H29F6N7O4
• Molecular Weight: 689.62 g/mol
• Exact Mass: 689.22
• IUPAC Name: 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H28F3N7O2.C2HF3O2/c1-17-15-18(28(41)36-20-10-8-19(31)9-11-20)7-12-21(17)25-22-16-35-30(42)40(26-23(32)5-4-6-24(26)33)27(22)38-29(37-25)34-13-14-39(2)3;3-2(4,5)1(6)7/h4-12,15H,13-14,16H2,1-3H3,(H,35,42)(H,36,41)(H,34,37,38);(H,6,7)
• InChIKey: WDSLQOVSXNRFRD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 139.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid (CID 87544479) is 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is WDSLQOVSXNRFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2.C2HF3O2/c1-17-15-18(28(41)36-20-10-8-19(31)9-11-20)7-12-21(17)25-22-16-35-30(42)40(26-23(32)5-4-6-24(26)33)27(22)38-29(37-25)34-13-14-39(2)3;3-2(4,5)1(6)7/h4-12,15H,13-14,16H2,1-3H3,(H,35,42)(H,36,41)(H,34,37,38);(H,6,7).

What are the key properties of 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid?

4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 689.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87544479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).