N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine

C26H32N5OPS — CID 145499591

About N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine

N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine (PubChem CID 145499591) has the molecular formula C26H32N5OPS and a molecular weight of 493.62 g/mol. Its IUPAC name is N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine
• PubChem CID: 145499591
• Molecular Formula: C26H32N5OPS
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.21
• IUPAC Name: N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine
• SMILES: C=S(=O)(NCCCCNc1cc(-c2ccccc2C)nc2c(PC)cnn12)c1ccc(C)cc1
• InChI: InChI=1S/C26H32N5OPS/c1-19-11-13-21(14-12-19)34(4,32)29-16-8-7-15-27-25-17-23(22-10-6-5-9-20(22)2)30-26-24(33-3)18-28-31(25)26/h5-6,9-14,17-18,27,33H,4,7-8,15-16H2,1-3H3,(H,29,32)
• InChIKey: ARFQTSIOVUFOSQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine?

The IUPAC name of N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine (CID 145499591) is N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine.

What is the SMILES notation for N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine?

The canonical SMILES for N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine is C=S(=O)(NCCCCNc1cc(-c2ccccc2C)nc2c(PC)cnn12)c1ccc(C)cc1.

What is the InChIKey of N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine?

The InChIKey is ARFQTSIOVUFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N5OPS/c1-19-11-13-21(14-12-19)34(4,32)29-16-8-7-15-27-25-17-23(22-10-6-5-9-20(22)2)30-26-24(33-3)18-28-31(25)26/h5-6,9-14,17-18,27,33H,4,7-8,15-16H2,1-3H3,(H,29,32).

What are the key properties of N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine?

N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine has a molecular weight of 493.62 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-N-[5-(2-methylphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]butane-1,4-diamine is sourced from PubChem (CID 145499591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).