(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C23H29N5O — CID 122344226

IUPAC(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C23H29N5O/c1-19-7-3-4-8-20(19)9-10-22(29)27-17-15-26(16-18-27)21-11-12-24-23(25-21)28-13-5-2-6-14-28/h3-4,7-12H,2,5-6,13-18H2,1H3/b10-9+
InChIKeyKJUBPWRAOKSJFB-MDZDMXLPSA-N
MW391.52 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 122344226) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID122344226
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C23H29N5O/c1-19-7-3-4-8-20(19)9-10-22(29)27-17-15-26(16-18-27)21-11-12-24-23(25-21)28-13-5-2-6-14-28/h3-4,7-12H,2,5-6,13-18H2,1H3/b10-9+
InChIKeyKJUBPWRAOKSJFB-MDZDMXLPSA-N
XLogP3.14
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
(5-methylpyrazin-2-yl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344221
(2-bromophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344318
(3-fluoro-4-methylphenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344165
(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255234
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122346229
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 122344226) is (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1.
What is the InChIKey of (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KJUBPWRAOKSJFB-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H29N5O/c1-19-7-3-4-8-20(19)9-10-22(29)27-17-15-26(16-18-27)21-11-12-24-23(25-21)28-13-5-2-6-14-28/h3-4,7-12H,2,5-6,13-18H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 391.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122344226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).