[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

C25H30N8O — CID 90600739

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (PubChem CID 90600739) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
• PubChem CID: 90600739
• Molecular Formula: C25H30N8O
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.25
• IUPAC Name: [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
• SMILES: O=C(C1CCCN(c2cc(-n3cncn3)ncn2)C1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C25H30N8O/c34-25(31-14-12-30(13-15-31)10-4-8-21-6-2-1-3-7-21)22-9-5-11-32(17-22)23-16-24(28-19-27-23)33-20-26-18-29-33/h1-4,6-8,16,18-20,22H,5,9-15,17H2/b8-4+
• InChIKey: XRMCDRIURJCNPI-XBXARRHUSA-N
• XLogP: 2.13
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (CID 90600739) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is O=C(C1CCCN(c2cc(-n3cncn3)ncn2)C1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

The InChIKey is XRMCDRIURJCNPI-XBXARRHUSA-N. The full InChI is InChI=1S/C25H30N8O/c34-25(31-14-12-30(13-15-31)10-4-8-21-6-2-1-3-7-21)22-9-5-11-32(17-22)23-16-24(28-19-27-23)33-20-26-18-29-33/h1-4,6-8,16,18-20,22H,5,9-15,17H2/b8-4+.

What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 458.57 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 90600739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).