(E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide

C29H23BrClN5O — CID 21067690

About (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide

(E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 21067690) has the molecular formula C29H23BrClN5O and a molecular weight of 572.89 g/mol. Its IUPAC name is (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 21067690
• Molecular Formula: C29H23BrClN5O
• Molecular Weight: 572.89 g/mol
• Exact Mass: 571.08
• IUPAC Name: (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C29H23BrClN5O/c30-24-19-34-36-27(16-26(35-29(24)36)23-11-4-5-12-25(23)31)32-17-21-9-6-10-22(15-21)18-33-28(37)14-13-20-7-2-1-3-8-20/h1-16,19,32H,17-18H2,(H,33,37)/b14-13+
• InChIKey: ONZCBGJGRYJPCJ-BUHFOSPRSA-N
• XLogP: 6.75
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.89
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
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)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide (CID 21067690) is (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.

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

The InChIKey is ONZCBGJGRYJPCJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H23BrClN5O/c30-24-19-34-36-27(16-26(35-29(24)36)23-11-4-5-12-25(23)31)32-17-21-9-6-10-22(15-21)18-33-28(37)14-13-20-7-2-1-3-8-20/h1-16,19,32H,17-18H2,(H,33,37)/b14-13+.

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

(E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 572.89 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 21067690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).