1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide

C₄₆H₄₉Cl₂N₉O₄ — CID 158062920

About 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide

1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 158062920) has the molecular formula C₄₆H₄₉Cl₂N₉O₄ and a molecular weight of 862.86 g/mol. Its IUPAC name is 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide
• PubChem CID: 158062920
• Molecular Formula: C₄₆H₄₉Cl₂N₉O₄
• Molecular Weight: 862.86 g/mol
• Exact Mass: 861.33
• IUPAC Name: 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide
• SMILES: C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(CC(=O)NC)n3)ncc2Cl)cc1.C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(CCOC)n3)ncc2Cl)cc1
• InChI: InChI=1S/C23H24ClN5O2.C23H25ClN4O2/c1-3-19(30)12-17-6-4-16(5-7-17)8-9-21-20(24)14-26-22(27-21)13-18-10-11-29(28-18)15-23(31)25-2;1-3-20(29)14-18-6-4-17(5-7-18)8-9-22-21(24)16-25-23(26-22)15-19-10-11-28(27-19)12-13-30-2/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H,25,31);3-7,10-11,16H,1,8-9,12-15H2,2H3
• InChIKey: FKWGEZPRJBDMLN-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 159.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.86
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide?

The IUPAC name of 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide (CID 158062920) is 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide.

What is the SMILES notation for 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide?

The canonical SMILES for 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide is C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(CC(=O)NC)n3)ncc2Cl)cc1.C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(CCOC)n3)ncc2Cl)cc1.

What is the InChIKey of 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide?

The InChIKey is FKWGEZPRJBDMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2.C23H25ClN4O2/c1-3-19(30)12-17-6-4-16(5-7-17)8-9-21-20(24)14-26-22(27-21)13-18-10-11-29(28-18)15-23(31)25-2;1-3-20(29)14-18-6-4-17(5-7-18)8-9-22-21(24)16-25-23(26-22)15-19-10-11-28(27-19)12-13-30-2/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H,25,31);3-7,10-11,16H,1,8-9,12-15H2,2H3.

What are the key properties of 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide?

1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 862.86 g/mol, XLogP of 6.39, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one;2-[3-[[5-chloro-4-[2-[4-(2-oxobut-3-enyl)phenyl]ethyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 158062920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158062920 — identifiers, structure, computed properties (public domain)

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