(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

C23H25N5O — CID 8023208

IUPAC(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H25N5O/c1-18-17-20(19(2)28(18)21-7-4-3-5-8-21)9-10-22(29)26-13-15-27(16-14-26)23-24-11-6-12-25-23/h3-12,17H,13-16H2,1-2H3/b10-9+
InChIKeyFGVLACHKAMFJRW-MDZDMXLPSA-N
MW387.49 g/mol
LogP3.25
Rot. Bonds4

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 8023208) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID8023208
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H25N5O/c1-18-17-20(19(2)28(18)21-7-4-3-5-8-21)9-10-22(29)26-13-15-27(16-14-26)23-24-11-6-12-25-23/h3-12,17H,13-16H2,1-2H3/b10-9+
InChIKeyFGVLACHKAMFJRW-MDZDMXLPSA-N
XLogP3.25
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 17441452
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CID 134056404
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
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CID 56511246
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
CID 97462566
(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122344226
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55461361
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 8023208) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is FGVLACHKAMFJRW-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H25N5O/c1-18-17-20(19(2)28(18)21-7-4-3-5-8-21)9-10-22(29)26-13-15-27(16-14-26)23-24-11-6-12-25-23/h3-12,17H,13-16H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 387.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 8023208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).