3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine

C33H33F6N5 — CID 57444413

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 57444413) has the molecular formula C33H33F6N5 and a molecular weight of 613.65 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
• PubChem CID: 57444413
• Molecular Formula: C33H33F6N5
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.26
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
• SMILES: CCc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2NC(C2CC2)C2CC2)nc1
• InChI: InChI=1S/C33H33F6N5/c1-3-20-15-40-31(41-16-20)44(17-21-11-26(32(34,35)36)14-27(12-21)33(37,38)39)18-25-13-24-6-4-5-19(2)28(24)42-30(25)43-29(22-7-8-22)23-9-10-23/h4-6,11-16,22-23,29H,3,7-10,17-18H2,1-2H3,(H,42,43)
• InChIKey: XYIUYARHQWXGBH-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine (CID 57444413) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine is CCc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2NC(C2CC2)C2CC2)nc1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?

The InChIKey is XYIUYARHQWXGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6N5/c1-3-20-15-40-31(41-16-20)44(17-21-11-26(32(34,35)36)14-27(12-21)33(37,38)39)18-25-13-24-6-4-5-19(2)28(24)42-30(25)43-29(22-7-8-22)23-9-10-23/h4-6,11-16,22-23,29H,3,7-10,17-18H2,1-2H3,(H,42,43).

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 613.65 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 57444413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).