6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C72H68Cl3FN18O7 — CID 164959555

About 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 164959555) has the molecular formula C72H68Cl3FN18O7 and a molecular weight of 1422.81 g/mol. Its IUPAC name is 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• PubChem CID: 164959555
• Molecular Formula: C72H68Cl3FN18O7
• Molecular Weight: 1422.81 g/mol
• Exact Mass: 1420.46
• IUPAC Name: 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• SMILES: COc1cc(F)cc([C@@H](CO)N2Cc3cc(-c4nc(Nc5cccn5C)ncc4C)cn3C2=O)c1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cn1cccc1Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
• InChI: InChI=1S/C25H25FN6O3.C24H23ClN6O2.C23H20Cl2N6O2/c1-15-11-27-24(28-22-5-4-6-30(22)2)29-23(15)17-8-19-13-32(25(34)31(19)12-17)21(14-33)16-7-18(26)10-20(9-16)35-3;1-15-11-26-23(27-21-7-4-8-29(21)2)28-22(15)17-10-19-13-31(24(33)30(19)12-17)20(14-32)16-5-3-6-18(25)9-16;1-29-7-3-6-20(29)27-22-26-10-18(25)21(28-22)15-9-17-12-31(23(33)30(17)11-15)19(13-32)14-4-2-5-16(24)8-14/h4-12,21,33H,13-14H2,1-3H3,(H,27,28,29);3-12,20,32H,13-14H2,1-2H3,(H,26,27,28);2-11,19,32H,12-13H2,1H3,(H,26,27,28)/t21-;20-;19-/m111/s1
• InChIKey: BQJFBLZJGNYXFV-NYOATOQQSA-N
• XLogP: 13.36
• TPSA: 273.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.81
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

The IUPAC name of 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 164959555) is 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

What is the SMILES notation for 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

The canonical SMILES for 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is COc1cc(F)cc([C@@H](CO)N2Cc3cc(-c4nc(Nc5cccn5C)ncc4C)cn3C2=O)c1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cn1cccc1Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1.

What is the InChIKey of 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

The InChIKey is BQJFBLZJGNYXFV-NYOATOQQSA-N. The full InChI is InChI=1S/C25H25FN6O3.C24H23ClN6O2.C23H20Cl2N6O2/c1-15-11-27-24(28-22-5-4-6-30(22)2)29-23(15)17-8-19-13-32(25(34)31(19)12-17)21(14-33)16-7-18(26)10-20(9-16)35-3;1-15-11-26-23(27-21-7-4-8-29(21)2)28-22(15)17-10-19-13-31(24(33)30(19)12-17)20(14-32)16-5-3-6-18(25)9-16;1-29-7-3-6-20(29)27-22-26-10-18(25)21(28-22)15-9-17-12-31(23(33)30(17)11-15)19(13-32)14-4-2-5-16(24)8-14/h4-12,21,33H,13-14H2,1-3H3,(H,27,28,29);3-12,20,32H,13-14H2,1-2H3,(H,26,27,28);2-11,19,32H,12-13H2,1H3,(H,26,27,28)/t21-;20-;19-/m111/s1.

What are the key properties of 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 1422.81 g/mol, XLogP of 13.36, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 164959555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).