3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

C27H30BrN5O2S — CID 142870495

About 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142870495) has the molecular formula C27H30BrN5O2S and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 142870495
• Molecular Formula: C27H30BrN5O2S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 567.13
• IUPAC Name: 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C#C/C(=C\C=C(C)C)S(=O)(=O)N1CCC(CNc2cc(-c3ccccc3C)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C27H30BrN5O2S/c1-5-22(11-10-19(2)3)36(34,35)32-14-12-21(13-15-32)17-29-26-16-25(23-9-7-6-8-20(23)4)31-27-24(28)18-30-33(26)27/h1,6-11,16,18,21,29H,12-15,17H2,2-4H3/b22-11+
• InChIKey: SHNCMRLMOGRJLJ-SSDVNMTOSA-N
• XLogP: 5.40
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 142870495) is 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is C#C/C(=C\C=C(C)C)S(=O)(=O)N1CCC(CNc2cc(-c3ccccc3C)nc3c(Br)cnn23)CC1.

What is the InChIKey of 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is SHNCMRLMOGRJLJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C27H30BrN5O2S/c1-5-22(11-10-19(2)3)36(34,35)32-14-12-21(13-15-32)17-29-26-16-25(23-9-7-6-8-20(23)4)31-27-24(28)18-30-33(26)27/h1,6-11,16,18,21,29H,12-15,17H2,2-4H3/b22-11+.

What are the key properties of 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 568.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142870495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).