(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C22H23ClN6O4 — CID 146300289

About (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 146300289) has the molecular formula C22H23ClN6O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 146300289
• Molecular Formula: C22H23ClN6O4
• Molecular Weight: 470.92 g/mol
• Exact Mass: 470.15
• IUPAC Name: (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: C=C[C@H]1c2c(nc(-c3cnc(OC)nc3OC)n2C(C)C)C(=O)N1c1cc(Cl)cn(C)c1=O
• InChI: InChI=1S/C22H23ClN6O4/c1-7-14-17-16(21(31)29(14)15-8-12(23)10-27(4)20(15)30)25-18(28(17)11(2)3)13-9-24-22(33-6)26-19(13)32-5/h7-11,14H,1H2,2-6H3/t14-/m0/s1
• InChIKey: NJCDUAOFUMIWDR-AWEZNQCLSA-N
• XLogP: 3.18
• TPSA: 104.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.92
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 146300289) is (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is C=C[C@H]1c2c(nc(-c3cnc(OC)nc3OC)n2C(C)C)C(=O)N1c1cc(Cl)cn(C)c1=O.

What is the InChIKey of (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is NJCDUAOFUMIWDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClN6O4/c1-7-14-17-16(21(31)29(14)15-8-12(23)10-27(4)20(15)30)25-18(28(17)11(2)3)13-9-24-22(33-6)26-19(13)32-5/h7-11,14H,1H2,2-6H3/t14-/m0/s1.

What are the key properties of (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 470.92 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 146300289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).