4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C101H132F3N17O5 — CID 160785958

About 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 160785958) has the molecular formula C101H132F3N17O5 and a molecular weight of 1721.27 g/mol. Its IUPAC name is 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
• PubChem CID: 160785958
• Molecular Formula: C101H132F3N17O5
• Molecular Weight: 1721.27 g/mol
• Exact Mass: 1720.05
• IUPAC Name: 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
• SMILES: CC(C)(F)CCc1cccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccc(C(=O)O)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccc(C(N)=O)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3OCC(C)(F)F)ncc2C#N)CC1(C)C
• InChI: InChI=1S/C27H37FN4O.C26H34F2N4O.C24H31N5O.C24H30N4O2/c1-26(2)16-21(8-9-24(26)33)15-23-22(17-29)18-31-25(32-23)30-13-11-20-7-5-6-19(14-20)10-12-27(3,4)28;1-18-9-10-19(14-25(18,2)3)13-22-21(15-29)16-31-24(32-22)30-12-11-20-7-5-6-8-23(20)33-17-26(4,27)28;1-16-4-5-18(13-24(16,2)3)12-21-20(14-25)15-28-23(29-21)27-11-10-17-6-8-19(9-7-17)22(26)30;1-16-4-5-18(13-24(16,2)3)12-21-20(14-25)15-27-23(28-21)26-11-10-17-6-8-19(9-7-17)22(29)30/h5-7,14,18,21,24,33H,8-13,15-16H2,1-4H3,(H,30,31,32);5-8,16,18-19H,9-14,17H2,1-4H3,(H,30,31,32);6-9,15-16,18H,4-5,10-13H2,1-3H3,(H2,26,30)(H,27,28,29);6-9,15-16,18H,4-5,10-13H2,1-3H3,(H,29,30)(H,26,27,28)/t21-,24-;18-,19-;2*16-,18-/m0000/s1
• InChIKey: SBFANFWNARPZPU-KMXKTRMYSA-N
• XLogP: 20.27
• TPSA: 356.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.27
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 160785958) is 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is CC(C)(F)CCc1cccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccc(C(=O)O)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccc(C(N)=O)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3OCC(C)(F)F)ncc2C#N)CC1(C)C.

What is the InChIKey of 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?

The InChIKey is SBFANFWNARPZPU-KMXKTRMYSA-N. The full InChI is InChI=1S/C27H37FN4O.C26H34F2N4O.C24H31N5O.C24H30N4O2/c1-26(2)16-21(8-9-24(26)33)15-23-22(17-29)18-31-25(32-23)30-13-11-20-7-5-6-19(14-20)10-12-27(3,4)28;1-18-9-10-19(14-25(18,2)3)13-22-21(15-29)16-31-24(32-22)30-12-11-20-7-5-6-8-23(20)33-17-26(4,27)28;1-16-4-5-18(13-24(16,2)3)12-21-20(14-25)15-28-23(29-21)27-11-10-17-6-8-19(9-7-17)22(26)30;1-16-4-5-18(13-24(16,2)3)12-21-20(14-25)15-27-23(28-21)26-11-10-17-6-8-19(9-7-17)22(29)30/h5-7,14,18,21,24,33H,8-13,15-16H2,1-4H3,(H,30,31,32);5-8,16,18-19H,9-14,17H2,1-4H3,(H,30,31,32);6-9,15-16,18H,4-5,10-13H2,1-3H3,(H2,26,30)(H,27,28,29);6-9,15-16,18H,4-5,10-13H2,1-3H3,(H,29,30)(H,26,27,28)/t21-,24-;18-,19-;2*16-,18-/m0000/s1.

What are the key properties of 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?

4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 1721.27 g/mol, XLogP of 20.27, 32 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160785958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).