6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine

C15H18BrN5S — CID 143442023

About 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143442023) has the molecular formula C15H18BrN5S and a molecular weight of 380.32 g/mol. Its IUPAC name is 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 143442023
• Molecular Formula: C15H18BrN5S
• Molecular Weight: 380.32 g/mol
• Exact Mass: 379.05
• IUPAC Name: 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C=C/C(=C\SC)c1cnn2c(N)c(Br)c(N3CCCC3)nc12
• InChI: InChI=1S/C15H18BrN5S/c1-3-10(9-22-2)11-8-18-21-13(17)12(16)15(19-14(11)21)20-6-4-5-7-20/h3,8-9H,1,4-7,17H2,2H3/b10-9+
• InChIKey: HLIVDRAUTAJKFS-MDZDMXLPSA-N
• XLogP: 3.56
• TPSA: 59.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.32
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 143442023) is 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine is C=C/C(=C\SC)c1cnn2c(N)c(Br)c(N3CCCC3)nc12.

What is the InChIKey of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HLIVDRAUTAJKFS-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18BrN5S/c1-3-10(9-22-2)11-8-18-21-13(17)12(16)15(19-14(11)21)20-6-4-5-7-20/h3,8-9H,1,4-7,17H2,2H3/b10-9+.

What are the key properties of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?

6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 380.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143442023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).