(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H27ClN6O — CID 122343559

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCN1CCN(c2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)ncn2)CC1
InChIInChI=1S/C22H27ClN6O/c1-26-8-10-27(11-9-26)20-16-21(25-17-24-20)28-12-14-29(15-13-28)22(30)7-4-18-2-5-19(23)6-3-18/h2-7,16-17H,8-15H2,1H3/b7-4+
InChIKeyMXOCFRGCZODLBL-QPJJXVBHSA-N
MW426.95 g/mol
LogP2.24
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122343559) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122343559
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCN1CCN(c2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)ncn2)CC1
InChIInChI=1S/C22H27ClN6O/c1-26-8-10-27(11-9-26)20-16-21(25-17-24-20)28-12-14-29(15-13-28)22(30)7-4-18-2-5-19(23)6-3-18/h2-7,16-17H,8-15H2,1H3/b7-4+
InChIKeyMXOCFRGCZODLBL-QPJJXVBHSA-N
XLogP2.24
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122343110
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122336477
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122345200
(E)-3-(4-chlorophenyl)-1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122281358
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755343
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755363
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755340
(E)-3-(4-chlorophenyl)-1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122340087
(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 108771347

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122343559) is (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is CN1CCN(c2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)ncn2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MXOCFRGCZODLBL-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-26-8-10-27(11-9-26)20-16-21(25-17-24-20)28-12-14-29(15-13-28)22(30)7-4-18-2-5-19(23)6-3-18/h2-7,16-17H,8-15H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 426.95 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122343559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).