2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C54H62F2N14O6Si — CID 165051273

About 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165051273) has the molecular formula C54H62F2N14O6Si and a molecular weight of 1069.26 g/mol. Its IUPAC name is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

• Compound Name: 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• PubChem CID: 165051273
• Molecular Formula: C54H62F2N14O6Si
• Molecular Weight: 1069.26 g/mol
• Exact Mass: 1068.47
• IUPAC Name: 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• SMILES: COc1cc(F)cc([C@@H](CO)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
• InChI: InChI=1S/C30H38FN7O3Si.C24H24FN7O3/c1-19-15-32-28(34-26-9-10-33-36(26)5)35-27(19)21-12-23-17-38(29(39)37(23)16-21)25(18-41-42(7,8)30(2,3)4)20-11-22(31)14-24(13-20)40-6;1-14-10-26-23(28-21-4-5-27-30(21)2)29-22(14)16-7-18-12-32(24(34)31(18)11-16)20(13-33)15-6-17(25)9-19(8-15)35-3/h9-16,25H,17-18H2,1-8H3,(H,32,34,35);4-11,20,33H,12-13H2,1-3H3,(H,26,28,29)/t25-;20-/m11/s1
• InChIKey: PRVGJPDAEWLCCV-RNNIENLDSA-N
• XLogP: 9.82
• TPSA: 209.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.26
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

The IUPAC name of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165051273) is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

What is the SMILES notation for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

The canonical SMILES for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is COc1cc(F)cc([C@@H](CO)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1.

What is the InChIKey of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

The InChIKey is PRVGJPDAEWLCCV-RNNIENLDSA-N. The full InChI is InChI=1S/C30H38FN7O3Si.C24H24FN7O3/c1-19-15-32-28(34-26-9-10-33-36(26)5)35-27(19)21-12-23-17-38(29(39)37(23)16-21)25(18-41-42(7,8)30(2,3)4)20-11-22(31)14-24(13-20)40-6;1-14-10-26-23(28-21-4-5-27-30(21)2)29-22(14)16-7-18-12-32(24(34)31(18)11-16)20(13-33)15-6-17(25)9-19(8-15)35-3/h9-16,25H,17-18H2,1-8H3,(H,32,34,35);4-11,20,33H,12-13H2,1-3H3,(H,26,28,29)/t25-;20-/m11/s1.

What are the key properties of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 1069.26 g/mol, XLogP of 9.82, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165051273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).