cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile

C90H101F12N21O5 — CID 160853865

About cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile

cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 160853865) has the molecular formula C90H101F12N21O5 and a molecular weight of 1784.92 g/mol. Its IUPAC name is cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 160853865
• Molecular Formula: C90H101F12N21O5
• Molecular Weight: 1784.92 g/mol
• Exact Mass: 1783.81
• IUPAC Name: cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: CC1(C)C[C@H](Nc2nc(NCc3cccnc3-c3ccc(F)cc3)ncc2C(F)(F)F)CC[C@@H]1O.CC1(C)C[C@H](Nc2nc(NCc3cccnc3C(F)(F)F)ncc2C#N)CC[C@@H]1O.CC1(O)CCC(Nc2nc(CCc3cnccc3C(C)(F)F)ncc2C(F)(F)F)CC1.Cc1cccc(Oc2ncccc2CNc2ncc(C#N)c(NC3CCC(O)CC3)n2)c1
• InChI: InChI=1S/C25H27F4N5O.C24H26N6O2.C21H25F5N4O.C20H23F3N6O/c1-24(2)12-18(9-10-20(24)35)33-22-19(25(27,28)29)14-32-23(34-22)31-13-16-4-3-11-30-21(16)15-5-7-17(26)8-6-15;1-16-4-2-6-21(12-16)32-23-17(5-3-11-26-23)14-27-24-28-15-18(13-25)22(30-24)29-19-7-9-20(31)10-8-19;1-19(31)8-5-14(6-9-19)29-18-16(21(24,25)26)12-28-17(30-18)4-3-13-11-27-10-7-15(13)20(2,22)23;1-19(2)8-14(5-6-15(19)30)28-17-13(9-24)11-27-18(29-17)26-10-12-4-3-7-25-16(12)20(21,22)23/h3-8,11,14,18,20,35H,9-10,12-13H2,1-2H3,(H2,31,32,33,34);2-6,11-12,15,19-20,31H,7-10,14H2,1H3,(H2,27,28,29,30);7,10-12,14,31H,3-6,8-9H2,1-2H3,(H,28,29,30);3-4,7,11,14-15,30H,5-6,8,10H2,1-2H3,(H2,26,27,28,29)/t18-,20+;;;14-,15+/m1..1/s1
• InChIKey: SJPOHLTVCCPUEW-ZGBGPRBUSA-N
• XLogP: 18.45
• TPSA: 376.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1784.92
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile (CID 160853865) is cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCc3cccnc3-c3ccc(F)cc3)ncc2C(F)(F)F)CC[C@@H]1O.CC1(C)C[C@H](Nc2nc(NCc3cccnc3C(F)(F)F)ncc2C#N)CC[C@@H]1O.CC1(O)CCC(Nc2nc(CCc3cnccc3C(C)(F)F)ncc2C(F)(F)F)CC1.Cc1cccc(Oc2ncccc2CNc2ncc(C#N)c(NC3CCC(O)CC3)n2)c1.

What is the InChIKey of cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?

The InChIKey is SJPOHLTVCCPUEW-ZGBGPRBUSA-N. The full InChI is InChI=1S/C25H27F4N5O.C24H26N6O2.C21H25F5N4O.C20H23F3N6O/c1-24(2)12-18(9-10-20(24)35)33-22-19(25(27,28)29)14-32-23(34-22)31-13-16-4-3-11-30-21(16)15-5-7-17(26)8-6-15;1-16-4-2-6-21(12-16)32-23-17(5-3-11-26-23)14-27-24-28-15-18(13-25)22(30-24)29-19-7-9-20(31)10-8-19;1-19(31)8-5-14(6-9-19)29-18-16(21(24,25)26)12-28-17(30-18)4-3-13-11-27-10-7-15(13)20(2,22)23;1-19(2)8-14(5-6-15(19)30)28-17-13(9-24)11-27-18(29-17)26-10-12-4-3-7-25-16(12)20(21,22)23/h3-8,11,14,18,20,35H,9-10,12-13H2,1-2H3,(H2,31,32,33,34);2-6,11-12,15,19-20,31H,7-10,14H2,1H3,(H2,27,28,29,30);7,10-12,14,31H,3-6,8-9H2,1-2H3,(H,28,29,30);3-4,7,11,14-15,30H,5-6,8,10H2,1-2H3,(H2,26,27,28,29)/t18-,20+;;;14-,15+/m1..1/s1.

What are the key properties of cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile?

cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 1784.92 g/mol, XLogP of 18.45, 24 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-[[2-[[2-(4-fluorophenyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;4-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(3-methylphenoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160853865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).