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

C29H37F3N6O2 — CID 53378341

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

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 53378341) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 53378341
• Molecular Formula: C29H37F3N6O2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.29
• IUPAC Name: 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CCC(NCC3CCC(O)CC3)(CC1)CC2
• InChI: InChI=1S/C29H37F3N6O2/c30-29(31,32)40-24-4-2-1-3-21(24)17-34-26-35-18-22(15-33)25(38-26)36-19-27-9-12-28(13-10-27,14-11-27)37-16-20-5-7-23(39)8-6-20/h1-4,18,20,23,37,39H,5-14,16-17,19H2,(H2,34,35,36,38)
• InChIKey: QARFPJLBJOSMSP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 115.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 53378341) is 4-[[4-[(4-hydroxycyclohexyl)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-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CCC(NCC3CCC(O)CC3)(CC1)CC2.

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

The InChIKey is QARFPJLBJOSMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c30-29(31,32)40-24-4-2-1-3-21(24)17-34-26-35-18-22(15-33)25(38-26)36-19-27-9-12-28(13-10-27,14-11-27)37-16-20-5-7-23(39)8-6-20/h1-4,18,20,23,37,39H,5-14,16-17,19H2,(H2,34,35,36,38).

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

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 558.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 53378341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).