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

C97H122F2N18O5 — CID 160846761

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

2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 160846761) has the molecular formula C97H122F2N18O5 and a molecular weight of 1658.16 g/mol. Its IUPAC name is 2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 160846761
• Molecular Formula: C97H122F2N18O5
• Molecular Weight: 1658.16 g/mol
• Exact Mass: 1656.98
• IUPAC Name: 2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: C=C(O)c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.CC(F)(F)COc1cccc(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(N)=O)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3C#N)ncc2C#N)CC1(C)C
• InChI: InChI=1S/C25H32F2N4O2.C24H31N5O.C24H29N5.C24H30N4O2/c1-24(2)13-18(7-8-22(24)32)12-21-19(14-28)15-30-23(31-21)29-10-9-17-5-4-6-20(11-17)33-16-25(3,26)27;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;1-17-8-9-18(13-24(17,2)3)12-22-21(15-26)16-28-23(29-22)27-11-10-19-6-4-5-7-20(19)14-25;1-16(29)19-7-4-17(5-8-19)10-11-26-23-27-15-20(14-25)21(28-23)12-18-6-9-22(30)24(2,3)13-18/h4-6,11,15,18,22,32H,7-10,12-13,16H2,1-3H3,(H,29,30,31);6-9,15-16,18H,4-5,10-13H2,1-3H3,(H2,26,30)(H,27,28,29);4-7,16-18H,8-13H2,1-3H3,(H,27,28,29);4-5,7-8,15,18,22,29-30H,1,6,9-13H2,2-3H3,(H,26,27,28)/t18-,22-;16-,18-;17-,18-;18-,22-/m0000/s1
• InChIKey: SISWGMKVRRBEAG-CIORZMAXSA-N
• XLogP: 18.01
• TPSA: 383.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1658.16
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 160846761) is 2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile is C=C(O)c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.CC(F)(F)COc1cccc(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(N)=O)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3C#N)ncc2C#N)CC1(C)C.

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

The InChIKey is SISWGMKVRRBEAG-CIORZMAXSA-N. The full InChI is InChI=1S/C25H32F2N4O2.C24H31N5O.C24H29N5.C24H30N4O2/c1-24(2)13-18(7-8-22(24)32)12-21-19(14-28)15-30-23(31-21)29-10-9-17-5-4-6-20(11-17)33-16-25(3,26)27;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;1-17-8-9-18(13-24(17,2)3)12-22-21(15-26)16-28-23(29-22)27-11-10-19-6-4-5-7-20(19)14-25;1-16(29)19-7-4-17(5-8-19)10-11-26-23-27-15-20(14-25)21(28-23)12-18-6-9-22(30)24(2,3)13-18/h4-6,11,15,18,22,32H,7-10,12-13,16H2,1-3H3,(H,29,30,31);6-9,15-16,18H,4-5,10-13H2,1-3H3,(H2,26,30)(H,27,28,29);4-7,16-18H,8-13H2,1-3H3,(H,27,28,29);4-5,7-8,15,18,22,29-30H,1,6,9-13H2,2-3H3,(H,26,27,28)/t18-,22-;16-,18-;17-,18-;18-,22-/m0000/s1.

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

2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 1658.16 g/mol, XLogP of 18.01, 29 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyanophenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;2-[2-[3-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(1-hydroxyethenyl)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160846761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).