3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine

C22H32BrClN6O — CID 156533402

About 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine

3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine (PubChem CID 156533402) has the molecular formula C22H32BrClN6O and a molecular weight of 511.90 g/mol. Its IUPAC name is 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 156533402
• Molecular Formula: C22H32BrClN6O
• Molecular Weight: 511.90 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine
• SMILES: C/C(Cl)=C\C=C(/C)C(OCCCN(C)C)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C22H32BrClN6O/c1-15(6-7-16(2)24)19(31-13-5-10-29(3)4)17-8-11-30(12-9-17)22-18-20(23)27-28-21(18)25-14-26-22/h6-7,14,17,19H,5,8-13H2,1-4H3,(H,25,26,27,28)/b15-6+,16-7+
• InChIKey: FUNTVEWXVNZWQP-MBGCCUORSA-N
• XLogP: 4.76
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.90
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine (CID 156533402) is 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine is C/C(Cl)=C\C=C(/C)C(OCCCN(C)C)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is FUNTVEWXVNZWQP-MBGCCUORSA-N. The full InChI is InChI=1S/C22H32BrClN6O/c1-15(6-7-16(2)24)19(31-13-5-10-29(3)4)17-8-11-30(12-9-17)22-18-20(23)27-28-21(18)25-14-26-22/h6-7,14,17,19H,5,8-13H2,1-4H3,(H,25,26,27,28)/b15-6+,16-7+.

What are the key properties of 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine?

3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 511.90 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,4E)-1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-5-chloro-2-methylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 156533402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).