8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one

C37H48F3N7O2 — CID 123525558

About 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one

8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 123525558) has the molecular formula C37H48F3N7O2 and a molecular weight of 679.83 g/mol. Its IUPAC name is 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

• Compound Name: 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one
• PubChem CID: 123525558
• Molecular Formula: C37H48F3N7O2
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.38
• IUPAC Name: 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one
• SMILES: CCC1CC(=O)Cc2c(CNc3nc(Nc4ccc(N5CCC(N6CCC(N(C)C)CC6)CC5)cc4OC)ncc3C(F)(F)F)cccc21
• InChI: InChI=1S/C37H48F3N7O2/c1-5-24-19-29(48)21-31-25(7-6-8-30(24)31)22-41-35-32(37(38,39)40)23-42-36(44-35)43-33-10-9-28(20-34(33)49-4)47-17-13-27(14-18-47)46-15-11-26(12-16-46)45(2)3/h6-10,20,23-24,26-27H,5,11-19,21-22H2,1-4H3,(H2,41,42,43,44)
• InChIKey: PYDJIOFXGDUKAH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one?

The IUPAC name of 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one (CID 123525558) is 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one.

What is the SMILES notation for 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one?

The canonical SMILES for 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one is CCC1CC(=O)Cc2c(CNc3nc(Nc4ccc(N5CCC(N6CCC(N(C)C)CC6)CC5)cc4OC)ncc3C(F)(F)F)cccc21.

What is the InChIKey of 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one?

The InChIKey is PYDJIOFXGDUKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3N7O2/c1-5-24-19-29(48)21-31-25(7-6-8-30(24)31)22-41-35-32(37(38,39)40)23-42-36(44-35)43-33-10-9-28(20-34(33)49-4)47-17-13-27(14-18-47)46-15-11-26(12-16-46)45(2)3/h6-10,20,23-24,26-27H,5,11-19,21-22H2,1-4H3,(H2,41,42,43,44).

What are the key properties of 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one?

8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 679.83 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-ethyl-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 123525558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).