(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine

C34H44N4O2S — CID 143965140

About (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine

(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine (PubChem CID 143965140) has the molecular formula C34H44N4O2S and a molecular weight of 572.82 g/mol. Its IUPAC name is (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine.

Molecular Properties

• Compound Name: (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine
• PubChem CID: 143965140
• Molecular Formula: C34H44N4O2S
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.32
• IUPAC Name: (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine
• SMILES: C/C=C(C(=C\CC)/NCc1ccc(CS(=O)N2CCOCC2)cc1)\c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
• InChI: InChI=1S/C34H44N4O2S/c1-6-9-33(35-23-28-12-14-29(15-13-28)25-41(39)37-18-20-40-21-19-37)31(8-3)32-24-36-38(34(32)22-26(4)7-2)30-16-10-27(5)11-17-30/h8-17,22,24,35H,6-7,18-21,23,25H2,1-5H3/b26-22+,31-8+,33-9+
• InChIKey: XUWCRODPBGQMIL-YCUDBPLCSA-N
• XLogP: 6.98
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine?

The IUPAC name of (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine (CID 143965140) is (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine.

What is the SMILES notation for (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine?

The canonical SMILES for (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine is C/C=C(C(=C\CC)/NCc1ccc(CS(=O)N2CCOCC2)cc1)\c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC.

What is the InChIKey of (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine?

The InChIKey is XUWCRODPBGQMIL-YCUDBPLCSA-N. The full InChI is InChI=1S/C34H44N4O2S/c1-6-9-33(35-23-28-12-14-29(15-13-28)25-41(39)37-18-20-40-21-19-37)31(8-3)32-24-36-38(34(32)22-26(4)7-2)30-16-10-27(5)11-17-30/h8-17,22,24,35H,6-7,18-21,23,25H2,1-5H3/b26-22+,31-8+,33-9+.

What are the key properties of (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine?

(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine has a molecular weight of 572.82 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[[4-(morpholin-4-ylsulfinylmethyl)phenyl]methyl]hepta-2,4-dien-4-amine is sourced from PubChem (CID 143965140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).