N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide

C24H25ClN6O — CID 42673958

About N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide

N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide (PubChem CID 42673958) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
• PubChem CID: 42673958
• Molecular Formula: C24H25ClN6O
• Molecular Weight: 448.96 g/mol
• Exact Mass: 448.18
• IUPAC Name: N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
• SMILES: CCC(C)c1nc(NCCNC(=O)c2ccccc2Cl)c2cnn(-c3ccccc3)c2n1
• InChI: InChI=1S/C24H25ClN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)18-11-7-8-12-20(18)25)19-15-28-31(23(19)30-21)17-9-5-4-6-10-17/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30)
• InChIKey: XCOUSNYSMHTTTP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.96
LogP ≤ 5	4.82
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 N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?

The IUPAC name of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide (CID 42673958) is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide.

What is the SMILES notation for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?

The canonical SMILES for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide is CCC(C)c1nc(NCCNC(=O)c2ccccc2Cl)c2cnn(-c3ccccc3)c2n1.

What is the InChIKey of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?

The InChIKey is XCOUSNYSMHTTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)18-11-7-8-12-20(18)25)19-15-28-31(23(19)30-21)17-9-5-4-6-10-17/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30).

What are the key properties of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide?

N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide has a molecular weight of 448.96 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 42673958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).