methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate

C25H26ClN7O4 — CID 58314028

About methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate

methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate (PubChem CID 58314028) has the molecular formula C25H26ClN7O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate
• PubChem CID: 58314028
• Molecular Formula: C25H26ClN7O4
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.17
• IUPAC Name: methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate
• SMILES: COC(=O)CN1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
• InChI: InChI=1S/C25H26ClN7O4/c1-37-23(35)14-32-7-5-18(6-8-32)29-21-12-20(28-19-4-2-3-17(26)11-19)30-24-16(13-27-33(21)24)9-15-10-22(34)31-25(15)36/h2-4,9,11-13,18,29H,5-8,10,14H2,1H3,(H,28,30)(H,31,34,36)/b15-9+
• InChIKey: IRSXILOZLOSJMN-OQLLNIDSSA-N
• XLogP: 2.61
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate (CID 58314028) is methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate is COC(=O)CN1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1.

What is the InChIKey of methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate?

The InChIKey is IRSXILOZLOSJMN-OQLLNIDSSA-N. The full InChI is InChI=1S/C25H26ClN7O4/c1-37-23(35)14-32-7-5-18(6-8-32)29-21-12-20(28-19-4-2-3-17(26)11-19)30-24-16(13-27-33(21)24)9-15-10-22(34)31-25(15)36/h2-4,9,11-13,18,29H,5-8,10,14H2,1H3,(H,28,30)(H,31,34,36)/b15-9+.

What are the key properties of methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate?

methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate has a molecular weight of 523.98 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 58314028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).