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

C33H44F2N8O2 — CID 59208145

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

3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 59208145) has the molecular formula C33H44F2N8O2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-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-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 59208145
• Molecular Formula: C33H44F2N8O2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.36
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-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(N(C)CCCN(C)CCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C33H44F2N8O2/c1-21(2)37-31(44)23-14-13-22(3)24(19-23)28-25-20-36-33(45)43(29-26(34)11-8-12-27(29)35)30(25)39-32(38-28)42(7)18-10-17-41(6)16-9-15-40(4)5/h8,11-14,19,21H,9-10,15-18,20H2,1-7H3,(H,36,45)(H,37,44)
• InChIKey: FJFGQEFXSGZQOJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-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-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 59208145) is 3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-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-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-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-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-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(N(C)CCCN(C)CCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

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

The InChIKey is FJFGQEFXSGZQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N8O2/c1-21(2)37-31(44)23-14-13-22(3)24(19-23)28-25-20-36-33(45)43(29-26(34)11-8-12-27(29)35)30(25)39-32(38-28)42(7)18-10-17-41(6)16-9-15-40(4)5/h8,11-14,19,21H,9-10,15-18,20H2,1-7H3,(H,36,45)(H,37,44).

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

3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 622.77 g/mol, XLogP of 4.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59208145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).