(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

C89H108Cl3F3N28O4 — CID 158253855

About (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (PubChem CID 158253855) has the molecular formula C89H108Cl3F3N28O4 and a molecular weight of 1800.41 g/mol. Its IUPAC name is (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
• PubChem CID: 158253855
• Molecular Formula: C89H108Cl3F3N28O4
• Molecular Weight: 1800.41 g/mol
• Exact Mass: 1797.83
• IUPAC Name: (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
• SMILES: CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(C3CCC(F)(F)CC3)cn2)n1.C[C@H](Nc1nc(Cl)cc(N2C(=O)N(C)C[C@@H]2C2CC2)n1)c1cn(-c2ccc(F)cc2)cn1.Cc1nc([C@H](C)Nc2nccc(N3C(=O)N(C)C[C@@H]3C(C)C)n2)cn1-c1ccc(Cl)cc1.[2H]C([2H])([2H])N1C[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)C1=O
• InChI: InChI=1S/C23H28ClN7O.C22H23ClFN7O.C22H26ClN7O.C22H31F2N7O/c1-14(2)20-13-29(5)23(32)31(20)21-10-11-25-22(28-21)26-15(3)19-12-30(16(4)27-19)18-8-6-17(24)7-9-18;1-13(17-10-30(12-25-17)16-7-5-15(24)6-8-16)26-21-27-19(23)9-20(28-21)31-18(14-3-4-14)11-29(2)22(31)32;1-14(2)19-12-28(4)22(31)30(19)20-9-10-24-21(27-20)26-15(3)18-11-29(13-25-18)17-7-5-16(23)6-8-17;1-14(2)18-12-29(4)21(32)31(18)19-7-10-25-20(28-19)27-15(3)17-11-30(13-26-17)16-5-8-22(23,24)9-6-16/h6-12,14-15,20H,13H2,1-5H3,(H,25,26,28);5-10,12-14,18H,3-4,11H2,1-2H3,(H,26,27,28);5-11,13-15,19H,12H2,1-4H3,(H,24,26,27);7,10-11,13-16,18H,5-6,8-9,12H2,1-4H3,(H,25,27,28)/t15-,20+;13-,18+;15-,19+;15-,18+/m0000/s1/i;;4D3
• InChIKey: GHAPPYRSKXBADA-NIAVFOCKSA-N
• XLogP: 17.85
• TPSA: 316.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.41
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?

The IUPAC name of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (CID 158253855) is (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.

What is the SMILES notation for (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?

The canonical SMILES for (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(C3CCC(F)(F)CC3)cn2)n1.C[C@H](Nc1nc(Cl)cc(N2C(=O)N(C)C[C@@H]2C2CC2)n1)c1cn(-c2ccc(F)cc2)cn1.Cc1nc([C@H](C)Nc2nccc(N3C(=O)N(C)C[C@@H]3C(C)C)n2)cn1-c1ccc(Cl)cc1.[2H]C([2H])([2H])N1C[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)C1=O.

What is the InChIKey of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?

The InChIKey is GHAPPYRSKXBADA-NIAVFOCKSA-N. The full InChI is InChI=1S/C23H28ClN7O.C22H23ClFN7O.C22H26ClN7O.C22H31F2N7O/c1-14(2)20-13-29(5)23(32)31(20)21-10-11-25-22(28-21)26-15(3)19-12-30(16(4)27-19)18-8-6-17(24)7-9-18;1-13(17-10-30(12-25-17)16-7-5-15(24)6-8-16)26-21-27-19(23)9-20(28-21)31-18(14-3-4-14)11-29(2)22(31)32;1-14(2)19-12-28(4)22(31)30(19)20-9-10-24-21(27-20)26-15(3)18-11-29(13-25-18)17-7-5-16(23)6-8-17;1-14(2)18-12-29(4)21(32)31(18)19-7-10-25-20(28-19)27-15(3)17-11-30(13-26-17)16-5-8-22(23,24)9-6-16/h6-12,14-15,20H,13H2,1-5H3,(H,25,26,28);5-10,12-14,18H,3-4,11H2,1-2H3,(H,26,27,28);5-11,13-15,19H,12H2,1-4H3,(H,24,26,27);7,10-11,13-16,18H,5-6,8-9,12H2,1-4H3,(H,25,27,28)/t15-,20+;13-,18+;15-,19+;15-,18+/m0000/s1/i;;4D3;.

What are the key properties of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?

(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one has a molecular weight of 1800.41 g/mol, XLogP of 17.85, 25 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1-methylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1-(trideuteriomethyl)imidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)-2-methylimidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 158253855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).