tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate

C33H40BrN5O5 — CID 68974483

About tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate (PubChem CID 68974483) has the molecular formula C33H40BrN5O5 and a molecular weight of 666.62 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate
• PubChem CID: 68974483
• Molecular Formula: C33H40BrN5O5
• Molecular Weight: 666.62 g/mol
• Exact Mass: 665.22
• IUPAC Name: tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate
• SMILES: CCC(c1cc2c(Br)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H40BrN5O5/c1-7-26(27-20-28-29(34)22(2)36-39(28)32(42)38(27)21-23-12-9-8-10-13-23)37(19-11-18-35-31(41)44-33(3,4)5)30(40)24-14-16-25(43-6)17-15-24/h8-10,12-17,20,26H,7,11,18-19,21H2,1-6H3,(H,35,41)
• InChIKey: YURARIFPZQXWRU-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate (CID 68974483) is tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate is CCC(c1cc2c(Br)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(OC)cc1.

What is the InChIKey of tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate?

The InChIKey is YURARIFPZQXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN5O5/c1-7-26(27-20-28-29(34)22(2)36-39(28)32(42)38(27)21-23-12-9-8-10-13-23)37(19-11-18-35-31(41)44-33(3,4)5)30(40)24-14-16-25(43-6)17-15-24/h8-10,12-17,20,26H,7,11,18-19,21H2,1-6H3,(H,35,41).

What are the key properties of tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate?

tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate has a molecular weight of 666.62 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 68974483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).