N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide

C27H30ClFN6O2 — CID 68892680

About N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide (PubChem CID 68892680) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide
• PubChem CID: 68892680
• Molecular Formula: C27H30ClFN6O2
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide
• SMILES: Cc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccc(F)cc3)nc2c1Cl
• InChI: InChI=1S/C27H30ClFN6O2/c1-17(2)23(33(15-7-14-30)26(36)20-10-12-21(29)13-11-20)25-31-24-22(28)18(3)32-35(24)27(37)34(25)16-19-8-5-4-6-9-19/h4-6,8-13,17,23H,7,14-16,30H2,1-3H3
• InChIKey: JPSLWOJZEXIKRO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide?

The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide (CID 68892680) is N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide.

What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide?

The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide is Cc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccc(F)cc3)nc2c1Cl.

What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide?

The InChIKey is JPSLWOJZEXIKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-17(2)23(33(15-7-14-30)26(36)20-10-12-21(29)13-11-20)25-31-24-22(28)18(3)32-35(24)27(37)34(25)16-19-8-5-4-6-9-19/h4-6,8-13,17,23H,7,14-16,30H2,1-3H3.

What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide?

N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide has a molecular weight of 525.03 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide is sourced from PubChem (CID 68892680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).