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

C32H30BrF6N5 — CID 23729206

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729206) has the molecular formula C32H30BrF6N5 and a molecular weight of 678.52 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• PubChem CID: 23729206
• Molecular Formula: C32H30BrF6N5
• Molecular Weight: 678.52 g/mol
• Exact Mass: 677.16
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• SMILES: Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(Br)cn3)c(N(CC3CC3)CC3CC3)nc12
• InChI: InChI=1S/C32H30BrF6N5/c1-19-3-2-4-23-11-24(29(42-28(19)23)43(15-20-5-6-20)16-21-7-8-21)18-44(30-40-13-27(33)14-41-30)17-22-9-25(31(34,35)36)12-26(10-22)32(37,38)39/h2-4,9-14,20-21H,5-8,15-18H2,1H3
• InChIKey: QFCJOFQGJOAIHL-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.52
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729206) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

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

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(Br)cn3)c(N(CC3CC3)CC3CC3)nc12.

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

The InChIKey is QFCJOFQGJOAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrF6N5/c1-19-3-2-4-23-11-24(29(42-28(19)23)43(15-20-5-6-20)16-21-7-8-21)18-44(30-40-13-27(33)14-41-30)17-22-9-25(31(34,35)36)12-26(10-22)32(37,38)39/h2-4,9-14,20-21H,5-8,15-18H2,1H3.

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 678.52 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 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-bromopyrimidin-2-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).