N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine

C31H42N6OS — CID 143965327

About N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine

N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine (PubChem CID 143965327) has the molecular formula C31H42N6OS and a molecular weight of 546.79 g/mol. Its IUPAC name is N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine
• PubChem CID: 143965327
• Molecular Formula: C31H42N6OS
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine
• SMILES: C/C=C(C(=C\CC)/NCc1ccc(N(C)S(=O)N(C)C)nc1)\c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
• InChI: InChI=1S/C31H42N6OS/c1-9-12-29(32-20-25-15-18-31(33-21-25)36(8)39(38)35(6)7)27(11-3)28-22-34-37(30(28)19-23(4)10-2)26-16-13-24(5)14-17-26/h11-19,21-22,32H,9-10,20H2,1-8H3/b23-19+,27-11+,29-12+
• InChIKey: KQUOTCCUZXVGGG-XBFNSZFGSA-N
• XLogP: 6.45
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	6.45
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 N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine?

The IUPAC name of N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine (CID 143965327) is N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine.

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

The canonical SMILES for N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine is C/C=C(C(=C\CC)/NCc1ccc(N(C)S(=O)N(C)C)nc1)\c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC.

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

The InChIKey is KQUOTCCUZXVGGG-XBFNSZFGSA-N. The full InChI is InChI=1S/C31H42N6OS/c1-9-12-29(32-20-25-15-18-31(33-21-25)36(8)39(38)35(6)7)27(11-3)28-22-34-37(30(28)19-23(4)10-2)26-16-13-24(5)14-17-26/h11-19,21-22,32H,9-10,20H2,1-8H3/b23-19+,27-11+,29-12+.

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

N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine has a molecular weight of 546.79 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine is sourced from PubChem (CID 143965327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).