tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

C27H30ClN7O4 — CID 58313749

About tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 58313749) has the molecular formula C27H30ClN7O4 and a molecular weight of 552.04 g/mol. Its IUPAC name is tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 58313749
• Molecular Formula: C27H30ClN7O4
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.20
• IUPAC Name: tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
• InChI: InChI=1S/C27H30ClN7O4/c1-27(2,3)39-26(38)34-9-7-19(8-10-34)31-22-14-21(30-20-6-4-5-18(28)13-20)32-24-17(15-29-35(22)24)11-16-12-23(36)33-25(16)37/h4-6,11,13-15,19,31H,7-10,12H2,1-3H3,(H,30,32)(H,33,36,37)/b16-11+
• InChIKey: KBPIFLVOIMBCNB-LFIBNONCSA-N
• XLogP: 4.37
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 58313749) is tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1.

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

The InChIKey is KBPIFLVOIMBCNB-LFIBNONCSA-N. The full InChI is InChI=1S/C27H30ClN7O4/c1-27(2,3)39-26(38)34-9-7-19(8-10-34)31-22-14-21(30-20-6-4-5-18(28)13-20)32-24-17(15-29-35(22)24)11-16-12-23(36)33-25(16)37/h4-6,11,13-15,19,31H,7-10,12H2,1-3H3,(H,30,32)(H,33,36,37)/b16-11+.

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

tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 552.04 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58313749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).