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

C23H21ClFN7O2 — CID 155166396

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

2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 155166396) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• PubChem CID: 155166396
• Molecular Formula: C23H21ClFN7O2
• Molecular Weight: 481.92 g/mol
• Exact Mass: 481.14
• IUPAC Name: 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• SMILES: Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(Cl)c(F)c1)C2
• InChI: InChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-20-5-6-27-30(20)2)29-21(13)15-7-16-11-32(23(34)31(16)10-15)19(12-33)14-3-4-17(24)18(25)8-14/h3-10,19,33H,11-12H2,1-2H3,(H,26,28,29)/t19-/m1/s1
• InChIKey: NUNIPVIHYXZNFE-LJQANCHMSA-N
• XLogP: 4.04
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.92
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 155166396) is 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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)-1-(4-chloro-3-fluorophenyl)-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)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(Cl)c(F)c1)C2.

What is the InChIKey of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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 NUNIPVIHYXZNFE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-20-5-6-27-30(20)2)29-21(13)15-7-16-11-32(23(34)31(16)10-15)19(12-33)14-3-4-17(24)18(25)8-14/h3-10,19,33H,11-12H2,1-2H3,(H,26,28,29)/t19-/m1/s1.

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

2-[(1S)-1-(4-chloro-3-fluorophenyl)-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 481.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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 155166396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).