tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C25H28N6O4S — CID 58837317

About tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 58837317) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 58837317
• Molecular Formula: C25H28N6O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.19
• IUPAC Name: tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(Nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nc3c(-c4coc(C=O)c4)cnn23)sn1
• InChI: InChI=1S/C25H28N6O4S/c1-15-8-22(36-29-15)28-21-10-20(16-6-5-7-30(12-16)24(33)35-25(2,3)4)27-23-19(11-26-31(21)23)17-9-18(13-32)34-14-17/h8-11,13-14,16,28H,5-7,12H2,1-4H3
• InChIKey: ZWTWJBYFECMURL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 58837317) is tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cc1cc(Nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nc3c(-c4coc(C=O)c4)cnn23)sn1.

What is the InChIKey of tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is ZWTWJBYFECMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-15-8-22(36-29-15)28-21-10-20(16-6-5-7-30(12-16)24(33)35-25(2,3)4)27-23-19(11-26-31(21)23)17-9-18(13-32)34-14-17/h8-11,13-14,16,28H,5-7,12H2,1-4H3.

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

tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(5-formylfuran-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58837317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).