(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H28N6O3 — CID 122349367

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)cc1OC
InChIInChI=1S/C25H28N6O3/c1-18-8-9-26-22(14-18)29-23-16-24(28-17-27-23)30-10-12-31(13-11-30)25(32)7-5-19-4-6-20(33-2)21(15-19)34-3/h4-9,14-17H,10-13H2,1-3H3,(H,26,27,28,29)/b7-5+
InChIKeyNVKOUYBZUDRNSC-FNORWQNLSA-N
MW460.54 g/mol
LogP3.30
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122349367) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122349367
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)cc1OC
InChIInChI=1S/C25H28N6O3/c1-18-8-9-26-22(14-18)29-23-16-24(28-17-27-23)30-10-12-31(13-11-30)25(32)7-5-19-4-6-20(33-2)21(15-19)34-3/h4-9,14-17H,10-13H2,1-3H3,(H,26,27,28,29)/b7-5+
InChIKeyNVKOUYBZUDRNSC-FNORWQNLSA-N
XLogP3.30
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349323
(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350433
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349495
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858485
1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 122349377
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121113797
3-methyl-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 122349311
3,3,3-trifluoro-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122349602
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
[1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349471
2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349361

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122349367) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NVKOUYBZUDRNSC-FNORWQNLSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18-8-9-26-22(14-18)29-23-16-24(28-17-27-23)30-10-12-31(13-11-30)25(32)7-5-19-4-6-20(33-2)21(15-19)34-3/h4-9,14-17H,10-13H2,1-3H3,(H,26,27,28,29)/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 460.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).