N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

C25H30N8O — CID 44532814

About N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 44532814) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
• PubChem CID: 44532814
• Molecular Formula: C25H30N8O
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.25
• IUPAC Name: N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
• SMILES: COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)CCN(C)C)cc4)ncnc32)c1
• InChI: InChI=1S/C25H30N8O/c1-31(2)12-13-32(3)17-20-10-8-19(9-11-20)15-28-30-24-23-16-29-33(25(23)27-18-26-24)21-6-5-7-22(14-21)34-4/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,26,27,30)/b28-15+
• InChIKey: KKMISKJNIGRBBR-RWPZCVJISA-N
• XLogP: 3.26
• TPSA: 83.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

The IUPAC name of N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 44532814) is N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

The canonical SMILES for N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)CCN(C)C)cc4)ncnc32)c1.

What is the InChIKey of N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

The InChIKey is KKMISKJNIGRBBR-RWPZCVJISA-N. The full InChI is InChI=1S/C25H30N8O/c1-31(2)12-13-32(3)17-20-10-8-19(9-11-20)15-28-30-24-23-16-29-33(25(23)27-18-26-24)21-6-5-7-22(14-21)34-4/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,26,27,30)/b28-15+.

What are the key properties of N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 458.57 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 44532814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).