N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

C31H38N8O2 — CID 129121213

About N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 129121213) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
• PubChem CID: 129121213
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3CCCN(C/C=C/CN(C)C)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C31H38N8O2/c1-37(2)16-6-7-17-38-18-8-9-24(20-38)39-30-27(29(32)34-21-35-30)28(36-39)23-14-12-22(13-15-23)19-33-31(40)25-10-4-5-11-26(25)41-3/h4-7,10-15,21,24H,8-9,16-20H2,1-3H3,(H,33,40)(H2,32,34,35)/b7-6+/t24-/m1/s1
• InChIKey: LKONQJRHJYYCAK-DGQXCUQSSA-N
• XLogP: 3.77
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 129121213) is N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3CCCN(C/C=C/CN(C)C)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

The InChIKey is LKONQJRHJYYCAK-DGQXCUQSSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-37(2)16-6-7-17-38-18-8-9-24(20-38)39-30-27(29(32)34-21-35-30)28(36-39)23-14-12-22(13-15-23)19-33-31(40)25-10-4-5-11-26(25)41-3/h4-7,10-15,21,24H,8-9,16-20H2,1-3H3,(H,33,40)(H2,32,34,35)/b7-6+/t24-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 554.70 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 129121213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).