N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H28N6O3 — CID 129298193

About N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129298193) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129298193
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(=O)N1CCCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1
• InChI: InChI=1S/C24H28N6O3/c1-16(31)28-7-5-8-29(11-10-28)20-13-21-17(14-24(2,3)33-21)12-19(20)27-23(32)18-15-26-30-9-4-6-25-22(18)30/h4,6,9,12-13,15H,5,7-8,10-11,14H2,1-3H3,(H,27,32)
• InChIKey: QERJZDYJPCQGNM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129298193) is N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)N1CCCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1.

What is the InChIKey of N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QERJZDYJPCQGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-16(31)28-7-5-8-29(11-10-28)20-13-21-17(14-24(2,3)33-21)12-19(20)27-23(32)18-15-26-30-9-4-6-25-22(18)30/h4,6,9,12-13,15H,5,7-8,10-11,14H2,1-3H3,(H,27,32).

What are the key properties of N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129298193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).