4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C30H39F3N6O2 — CID 53378230

About 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 53378230) has the molecular formula C30H39F3N6O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 53378230
• Molecular Formula: C30H39F3N6O2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.31
• IUPAC Name: 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: CC1(O)CCC(CNC23CCC(CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(CC2)CC3)CC1
• InChI: InChI=1S/C30H39F3N6O2/c1-27(40)8-6-21(7-9-27)17-38-29-13-10-28(11-14-29,12-15-29)20-37-25-23(16-34)19-36-26(39-25)35-18-22-4-2-3-5-24(22)41-30(31,32)33/h2-5,19,21,38,40H,6-15,17-18,20H2,1H3,(H2,35,36,37,39)
• InChIKey: RBLIZCYIKPCCRE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 115.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 53378230) is 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CC1(O)CCC(CNC23CCC(CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(CC2)CC3)CC1.

What is the InChIKey of 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The InChIKey is RBLIZCYIKPCCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N6O2/c1-27(40)8-6-21(7-9-27)17-38-29-13-10-28(11-14-29,12-15-29)20-37-25-23(16-34)19-36-26(39-25)35-18-22-4-2-3-5-24(22)41-30(31,32)33/h2-5,19,21,38,40H,6-15,17-18,20H2,1H3,(H2,35,36,37,39).

What are the key properties of 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 572.68 g/mol, XLogP of 5.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 53378230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).