3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine

C35H37F7N6O — CID 24831856

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine (PubChem CID 24831856) has the molecular formula C35H37F7N6O and a molecular weight of 690.71 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine
• PubChem CID: 24831856
• Molecular Formula: C35H37F7N6O
• Molecular Weight: 690.71 g/mol
• Exact Mass: 690.29
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2cc(F)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C35H37F7N6O/c1-2-46(20-23-5-3-4-6-23)32-26(15-25-7-8-29(36)17-31(25)45-32)22-48(33-43-18-30(19-44-33)47-9-11-49-12-10-47)21-24-13-27(34(37,38)39)16-28(14-24)35(40,41)42/h7-8,13-19,23H,2-6,9-12,20-22H2,1H3
• InChIKey: JKARSKXRLAENIR-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 57.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	8.26
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-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine (CID 24831856) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine is CCN(CC1CCCC1)c1nc2cc(F)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine?

The InChIKey is JKARSKXRLAENIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F7N6O/c1-2-46(20-23-5-3-4-6-23)32-26(15-25-7-8-29(36)17-31(25)45-32)22-48(33-43-18-30(19-44-33)47-9-11-49-12-10-47)21-24-13-27(34(37,38)39)16-28(14-24)35(40,41)42/h7-8,13-19,23H,2-6,9-12,20-22H2,1H3.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine has a molecular weight of 690.71 g/mol, XLogP of 8.26, 10 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-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine is sourced from PubChem (CID 24831856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).