4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile

C68H84F2N18O2 — CID 159088471

About 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile

4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 159088471) has the molecular formula C68H84F2N18O2 and a molecular weight of 1223.54 g/mol. Its IUPAC name is 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 159088471
• Molecular Formula: C68H84F2N18O2
• Molecular Weight: 1223.54 g/mol
• Exact Mass: 1222.70
• IUPAC Name: 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile
• SMILES: C=C(N)C1CCC(Nc2nc(NCCc3ccc(-n4ccnc4)c(F)c3)ncc2C#N)CC1.Cc1cc(F)ccc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.Cc1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1
• InChI: InChI=1S/C24H27FN8.C22H28FN5O.C22H29N5O/c1-16(27)18-3-5-20(6-4-18)31-23-19(13-26)14-30-24(32-23)29-9-8-17-2-7-22(21(25)12-17)33-11-10-28-15-33;1-14-10-17(23)5-4-15(14)8-9-25-21-26-13-16(12-24)20(28-21)27-18-6-7-19(29)22(2,3)11-18;1-15-5-4-6-16(11-15)9-10-24-21-25-14-17(13-23)20(27-21)26-18-7-8-19(28)22(2,3)12-18/h2,7,10-12,14-15,18,20H,1,3-6,8-9,27H2,(H2,29,30,31,32);4-5,10,13,18-19,29H,6-9,11H2,1-3H3,(H2,25,26,27,28);4-6,11,14,18-19,28H,7-10,12H2,1-3H3,(H2,24,25,26,27)/t;2*18-,19+/m.11/s1
• InChIKey: KBTHGVCKFCFSST-RJDKWSAGSA-N
• XLogP: 11.24
• TPSA: 305.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.54
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile (CID 159088471) is 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile is C=C(N)C1CCC(Nc2nc(NCCc3ccc(-n4ccnc4)c(F)c3)ncc2C#N)CC1.Cc1cc(F)ccc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.Cc1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.

What is the InChIKey of 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is KBTHGVCKFCFSST-RJDKWSAGSA-N. The full InChI is InChI=1S/C24H27FN8.C22H28FN5O.C22H29N5O/c1-16(27)18-3-5-20(6-4-18)31-23-19(13-26)14-30-24(32-23)29-9-8-17-2-7-22(21(25)12-17)33-11-10-28-15-33;1-14-10-17(23)5-4-15(14)8-9-25-21-26-13-16(12-24)20(28-21)27-18-6-7-19(29)22(2,3)11-18;1-15-5-4-6-16(11-15)9-10-24-21-25-14-17(13-23)20(27-21)26-18-7-8-19(28)22(2,3)12-18/h2,7,10-12,14-15,18,20H,1,3-6,8-9,27H2,(H2,29,30,31,32);4-5,10,13,18-19,29H,6-9,11H2,1-3H3,(H2,25,26,27,28);4-6,11,14,18-19,28H,7-10,12H2,1-3H3,(H2,24,25,26,27)/t;2*18-,19+/m.11/s1.

What are the key properties of 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile?

4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 1223.54 g/mol, XLogP of 11.24, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1-aminoethenyl)cyclohexyl]amino]-2-[2-(3-fluoro-4-imidazol-1-ylphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-fluoro-2-methylphenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159088471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).