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

C26H31N7O3S — CID 70995792

About tert-butyl 3-[3-[5-(methyliminomethyl)furan-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-(methyliminomethyl)furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 70995792) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-(methyliminomethyl)furan-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-(methyliminomethyl)furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 70995792
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: tert-butyl 3-[3-[5-(methyliminomethyl)furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: C/N=C/c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)co1
• InChI: InChI=1S/C26H31N7O3S/c1-16-9-23(37-31-16)30-22-11-21(17-7-6-8-32(14-17)25(34)36-26(2,3)4)29-24-20(13-28-33(22)24)18-10-19(12-27-5)35-15-18/h9-13,15,17,30H,6-8,14H2,1-5H3/b27-12+
• InChIKey: CFQGHKLNHIFLIQ-KKMKTNMSSA-N
• XLogP: 5.66
• TPSA: 110.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-(methyliminomethyl)furan-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-(methyliminomethyl)furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 70995792) is tert-butyl 3-[3-[5-(methyliminomethyl)furan-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-(methyliminomethyl)furan-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-(methyliminomethyl)furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is C/N=C/c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)co1.

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

The InChIKey is CFQGHKLNHIFLIQ-KKMKTNMSSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-16-9-23(37-31-16)30-22-11-21(17-7-6-8-32(14-17)25(34)36-26(2,3)4)29-24-20(13-28-33(22)24)18-10-19(12-27-5)35-15-18/h9-13,15,17,30H,6-8,14H2,1-5H3/b27-12+.

What are the key properties of tert-butyl 3-[3-[5-(methyliminomethyl)furan-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-(methyliminomethyl)furan-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 521.65 g/mol, XLogP of 5.66, 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-(methyliminomethyl)furan-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 70995792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).