4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one

C33H41F3N6O2 — CID 160620152

About 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one

4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one (PubChem CID 160620152) has the molecular formula C33H41F3N6O2 and a molecular weight of 610.73 g/mol. Its IUPAC name is 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one
• PubChem CID: 160620152
• Molecular Formula: C33H41F3N6O2
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.32
• IUPAC Name: 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one
• SMILES: COc1cc(N2CCC(N(C)CCN(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2CC(=O)C3)n1
• InChI: InChI=1S/C33H41F3N6O2/c1-40(2)16-17-41(3)24-12-14-42(15-13-24)25-9-11-30(31(19-25)44-4)39-32-37-21-28(33(34,35)36)29(38-32)10-8-22-6-5-7-23-18-26(43)20-27(22)23/h5-7,9,11,19,21,24H,8,10,12-18,20H2,1-4H3,(H,37,38,39)
• InChIKey: OYHRPKLIVSYGPP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one?

The IUPAC name of 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one (CID 160620152) is 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one.

What is the SMILES notation for 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one?

The canonical SMILES for 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one is COc1cc(N2CCC(N(C)CCN(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2CC(=O)C3)n1.

What is the InChIKey of 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one?

The InChIKey is OYHRPKLIVSYGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O2/c1-40(2)16-17-41(3)24-12-14-42(15-13-24)25-9-11-30(31(19-25)44-4)39-32-37-21-28(33(34,35)36)29(38-32)10-8-22-6-5-7-23-18-26(43)20-27(22)23/h5-7,9,11,19,21,24H,8,10,12-18,20H2,1-4H3,(H,37,38,39).

What are the key properties of 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one?

4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one has a molecular weight of 610.73 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one is sourced from PubChem (CID 160620152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).