2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride

C32H35Cl3N6O — CID 142778263

About 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride

2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride (PubChem CID 142778263) has the molecular formula C32H35Cl3N6O and a molecular weight of 626.03 g/mol. Its IUPAC name is 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride
• PubChem CID: 142778263
• Molecular Formula: C32H35Cl3N6O
• Molecular Weight: 626.03 g/mol
• Exact Mass: 624.19
• IUPAC Name: 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride
• SMILES: CC(C)N1CCN(C=O)C(c2ccc(CNc3ccc(Cl)cn3)cc2)(c2ccc(CNc3ccc(Cl)cn3)cc2)C1.Cl
• InChI: InChI=1S/C32H34Cl2N6O.ClH/c1-23(2)39-15-16-40(22-41)32(21-39,26-7-3-24(4-8-26)17-35-30-13-11-28(33)19-37-30)27-9-5-25(6-10-27)18-36-31-14-12-29(34)20-38-31;/h3-14,19-20,22-23H,15-18,21H2,1-2H3,(H,35,37)(H,36,38);1H
• InChIKey: SSZYAQGMKVIOIN-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.03
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride?

The IUPAC name of 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride (CID 142778263) is 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride.

What is the SMILES notation for 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride?

The canonical SMILES for 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride is CC(C)N1CCN(C=O)C(c2ccc(CNc3ccc(Cl)cn3)cc2)(c2ccc(CNc3ccc(Cl)cn3)cc2)C1.Cl.

What is the InChIKey of 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride?

The InChIKey is SSZYAQGMKVIOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N6O.ClH/c1-23(2)39-15-16-40(22-41)32(21-39,26-7-3-24(4-8-26)17-35-30-13-11-28(33)19-37-30)27-9-5-25(6-10-27)18-36-31-14-12-29(34)20-38-31;/h3-14,19-20,22-23H,15-18,21H2,1-2H3,(H,35,37)(H,36,38);1H.

What are the key properties of 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride?

2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride has a molecular weight of 626.03 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 142778263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).