(E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C27H25BrClN5O — CID 21065383

About (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 21065383) has the molecular formula C27H25BrClN5O and a molecular weight of 550.89 g/mol. Its IUPAC name is (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 21065383
• Molecular Formula: C27H25BrClN5O
• Molecular Weight: 550.89 g/mol
• Exact Mass: 549.09
• IUPAC Name: (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C27H25BrClN5O/c28-22-17-31-34-25(15-24(32-27(22)34)21-10-4-5-11-23(21)29)30-16-20-9-6-14-33(18-20)26(35)13-12-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,17,20,30H,6,9,14,16,18H2/b13-12+
• InChIKey: RYLKSMXICPJGJJ-OUKQBFOZSA-N
• XLogP: 6.18
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.89
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 21065383) is (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.

What is the InChIKey of (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

The InChIKey is RYLKSMXICPJGJJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H25BrClN5O/c28-22-17-31-34-25(15-24(32-27(22)34)21-10-4-5-11-23(21)29)30-16-20-9-6-14-33(18-20)26(35)13-12-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,17,20,30H,6,9,14,16,18H2/b13-12+.

What are the key properties of (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

(E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 550.89 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 21065383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).