(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

C24H28N6O — CID 122338087

About (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 122338087) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
• PubChem CID: 122338087
• Molecular Formula: C24H28N6O
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.23
• IUPAC Name: (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
• SMILES: Cc1cc(C)n(-c2cc(N3CCN(C(=O)/C=C/c4ccccc4C)CC3)nc(C)n2)n1
• InChI: InChI=1S/C24H28N6O/c1-17-7-5-6-8-21(17)9-10-24(31)29-13-11-28(12-14-29)22-16-23(26-20(4)25-22)30-19(3)15-18(2)27-30/h5-10,15-16H,11-14H2,1-4H3/b10-9+
• InChIKey: KQKXZVVHWUSXSQ-MDZDMXLPSA-N
• XLogP: 3.26
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.26
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-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 122338087) is (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1cc(C)n(-c2cc(N3CCN(C(=O)/C=C/c4ccccc4C)CC3)nc(C)n2)n1.

What is the InChIKey of (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?

The InChIKey is KQKXZVVHWUSXSQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H28N6O/c1-17-7-5-6-8-21(17)9-10-24(31)29-13-11-28(12-14-29)22-16-23(26-20(4)25-22)30-19(3)15-18(2)27-30/h5-10,15-16H,11-14H2,1-4H3/b10-9+.

What are the key properties of (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?

(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122338087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).