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

C28H32ClN7O4 — CID 58313774

About tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]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]methyl]piperidine-1-carboxylate (PubChem CID 58313774) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 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]methyl]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]methyl]piperidine-1-carboxylate
• PubChem CID: 58313774
• Molecular Formula: C28H32ClN7O4
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.22
• IUPAC Name: tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
• InChI: InChI=1S/C28H32ClN7O4/c1-28(2,3)40-27(39)35-9-7-17(8-10-35)15-30-23-14-22(32-21-6-4-5-20(29)13-21)33-25-19(16-31-36(23)25)11-18-12-24(37)34-26(18)38/h4-6,11,13-14,16-17,30H,7-10,12,15H2,1-3H3,(H,32,33)(H,34,37,38)/b18-11+
• InChIKey: OTXVZWJEIIHJDA-WOJGMQOQSA-N
• XLogP: 4.62
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	4.62
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]methyl]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]methyl]piperidine-1-carboxylate (CID 58313774) is tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]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]methyl]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]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cc(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]methyl]piperidine-1-carboxylate?

The InChIKey is OTXVZWJEIIHJDA-WOJGMQOQSA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-28(2,3)40-27(39)35-9-7-17(8-10-35)15-30-23-14-22(32-21-6-4-5-20(29)13-21)33-25-19(16-31-36(23)25)11-18-12-24(37)34-26(18)38/h4-6,11,13-14,16-17,30H,7-10,12,15H2,1-3H3,(H,32,33)(H,34,37,38)/b18-11+.

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]methyl]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]methyl]piperidine-1-carboxylate has a molecular weight of 566.06 g/mol, XLogP of 4.62, 6 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58313774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).