3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine

C32H32BrF6N5O2 — CID 24759096

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine (PubChem CID 24759096) has the molecular formula C32H32BrF6N5O2 and a molecular weight of 712.53 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine
• PubChem CID: 24759096
• Molecular Formula: C32H32BrF6N5O2
• Molecular Weight: 712.53 g/mol
• Exact Mass: 711.16
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine
• SMILES: CCCN(CC1CC1)c1nc2cc(OC)c(OC)cc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(Br)cn1
• InChI: InChI=1S/C32H32BrF6N5O2/c1-4-7-43(16-19-5-6-19)29-22(10-21-11-27(45-2)28(46-3)13-26(21)42-29)18-44(30-40-14-25(33)15-41-30)17-20-8-23(31(34,35)36)12-24(9-20)32(37,38)39/h8-15,19H,4-7,16-18H2,1-3H3
• InChIKey: FGLHAMIIRFBDNE-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.53
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine (CID 24759096) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine is CCCN(CC1CC1)c1nc2cc(OC)c(OC)cc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(Br)cn1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine?

The InChIKey is FGLHAMIIRFBDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrF6N5O2/c1-4-7-43(16-19-5-6-19)29-22(10-21-11-27(45-2)28(46-3)13-26(21)42-29)18-44(30-40-14-25(33)15-41-30)17-20-8-23(31(34,35)36)12-24(9-20)32(37,38)39/h8-15,19H,4-7,16-18H2,1-3H3.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine has a molecular weight of 712.53 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-(cyclopropylmethyl)-6,7-dimethoxy-N-propylquinolin-2-amine is sourced from PubChem (CID 24759096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).