tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate

C28H38ClN5O3 — CID 42882271

About tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate (PubChem CID 42882271) has the molecular formula C28H38ClN5O3 and a molecular weight of 528.10 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate
• PubChem CID: 42882271
• Molecular Formula: C28H38ClN5O3
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.27
• IUPAC Name: tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2cc(C(C)(C)C)nn12
• InChI: InChI=1S/C28H38ClN5O3/c1-27(2,3)23-18-24-32-21(19-11-13-20(29)14-12-19)17-22(34(24)33-23)25(35)30-15-9-7-8-10-16-31-26(36)37-28(4,5)6/h11-14,17-18H,7-10,15-16H2,1-6H3,(H,30,35)(H,31,36)
• InChIKey: PCRUPLOPAQPJIS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate (CID 42882271) is tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2cc(C(C)(C)C)nn12.

What is the InChIKey of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?

The InChIKey is PCRUPLOPAQPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O3/c1-27(2,3)23-18-24-32-21(19-11-13-20(29)14-12-19)17-22(34(24)33-23)25(35)30-15-9-7-8-10-16-31-26(36)37-28(4,5)6/h11-14,17-18H,7-10,15-16H2,1-6H3,(H,30,35)(H,31,36).

What are the key properties of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?

tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate has a molecular weight of 528.10 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 42882271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).