4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C98H112F12N26O8 — CID 160667331

About 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 160667331) has the molecular formula C98H112F12N26O8 and a molecular weight of 2010.12 g/mol. Its IUPAC name is 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 160667331
• Molecular Formula: C98H112F12N26O8
• Molecular Weight: 2010.12 g/mol
• Exact Mass: 2008.90
• IUPAC Name: 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CC(O)C2)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)C2)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccn2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccncc2)CC1
• InChI: InChI=1S/C26H28F3N7O.C25H28F3N7O3.C24H29F3N6O2.C23H27F3N6O2/c27-26(28,29)37-23-7-2-1-5-19(23)15-34-25-35-16-20(13-30)24(36-25)33-14-18-8-10-21(11-9-18)32-17-22-6-3-4-12-31-22;26-25(27,28)38-22-4-2-1-3-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-14-17-5-7-20(8-6-17)30-13-18-9-11-29-12-10-18;25-24(26,27)35-21-4-2-1-3-17(21)13-30-23-31-14-18(11-28)22(32-23)29-12-16-5-7-19(8-6-16)33-10-9-20(34)15-33;24-23(25,26)34-20-4-2-1-3-16(20)11-29-22-30-12-17(9-27)21(31-22)28-10-15-5-7-18(8-6-15)32-13-19(33)14-32/h1-7,12,16,18,21,32H,8-11,14-15,17H2,(H2,33,34,35,36);1-4,9-12,16-17,20,30H,5-8,13-15H2,(H2,31,32,33,34);1-4,14,16,19-20,34H,5-10,12-13,15H2,(H2,29,30,31,32);1-4,12,15,18-19,33H,5-8,10-11,13-14H2,(H2,28,29,30,31)
• InChIKey: RMMAHJPEGADYCI-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 447.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.12
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 160667331) is 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CC(O)C2)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)C2)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccn2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccncc2)CC1.

What is the InChIKey of 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The InChIKey is RMMAHJPEGADYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O.C25H28F3N7O3.C24H29F3N6O2.C23H27F3N6O2/c27-26(28,29)37-23-7-2-1-5-19(23)15-34-25-35-16-20(13-30)24(36-25)33-14-18-8-10-21(11-9-18)32-17-22-6-3-4-12-31-22;26-25(27,28)38-22-4-2-1-3-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-14-17-5-7-20(8-6-17)30-13-18-9-11-29-12-10-18;25-24(26,27)35-21-4-2-1-3-17(21)13-30-23-31-14-18(11-28)22(32-23)29-12-16-5-7-19(8-6-16)33-10-9-20(34)15-33;24-23(25,26)34-20-4-2-1-3-16(20)11-29-22-30-12-17(9-27)21(31-22)28-10-15-5-7-18(8-6-15)32-13-19(33)14-32/h1-7,12,16,18,21,32H,8-11,14-15,17H2,(H2,33,34,35,36);1-4,9-12,16-17,20,30H,5-8,13-15H2,(H2,31,32,33,34);1-4,14,16,19-20,34H,5-10,12-13,15H2,(H2,29,30,31,32);1-4,12,15,18-19,33H,5-8,10-11,13-14H2,(H2,28,29,30,31).

What are the key properties of 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 2010.12 g/mol, XLogP of 17.47, 37 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;5-nitro-4-N-[[4-(pyridin-4-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-[[4-(pyridin-2-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160667331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).