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

C24H22ClFN6O2 — CID 165039232

About 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165039232) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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: 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• PubChem CID: 165039232
• Molecular Formula: C24H22ClFN6O2
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
• SMILES: Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(Cl)c(F)c1)C2
• InChI: InChI=1S/C24H22ClFN6O2/c1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-18(25)19(26)9-15/h3-11,20,33H,12-13H2,1-2H3,(H,27,28,29)/t20-/m1/s1
• InChIKey: WNQYVWBGCHTTNV-HXUWFJFHSA-N
• XLogP: 4.65
• TPSA: 88.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165039232) is 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(Nc2cccn2C)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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?

The InChIKey is WNQYVWBGCHTTNV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-18(25)19(26)9-15/h3-11,20,33H,12-13H2,1-2H3,(H,27,28,29)/t20-/m1/s1.

What are the key properties of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 480.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165039232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).