(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C28H29FN6O — CID 42808658

About (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42808658) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 42808658
• Molecular Formula: C28H29FN6O
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.24
• IUPAC Name: (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: CCCc1nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C28H29FN6O/c1-3-7-24-30-27(26-20(2)32-35(28(26)31-24)23-13-11-22(29)12-14-23)34-18-16-33(17-19-34)25(36)15-10-21-8-5-4-6-9-21/h4-6,8-15H,3,7,16-19H2,1-2H3/b15-10+
• InChIKey: RPYYEORJCXFLKJ-XNTDXEJSSA-N
• XLogP: 4.58
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 42808658) is (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is CCCc1nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

The InChIKey is RPYYEORJCXFLKJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-3-7-24-30-27(26-20(2)32-35(28(26)31-24)23-13-11-22(29)12-14-23)34-18-16-33(17-19-34)25(36)15-10-21-8-5-4-6-9-21/h4-6,8-15H,3,7,16-19H2,1-2H3/b15-10+.

What are the key properties of (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 484.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42808658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).