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

C25H34N6O3 — CID 121032012

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)cc1OC
InChIInChI=1S/C25H34N6O3/c1-19-17-23(29-11-9-28(2)10-12-29)27-25(26-19)31-15-13-30(14-16-31)24(32)8-6-20-5-7-21(33-3)22(18-20)34-4/h5-8,17-18H,9-16H2,1-4H3/b8-6+
InChIKeyGZOUDQUARZCXGF-SOFGYWHQSA-N
MW466.59 g/mol
LogP1.92
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 121032012) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID121032012
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)cc1OC
InChIInChI=1S/C25H34N6O3/c1-19-17-23(29-11-9-28(2)10-12-29)27-25(26-19)31-15-13-30(14-16-31)24(32)8-6-20-5-7-21(33-3)22(18-20)34-4/h5-8,17-18H,9-16H2,1-4H3/b8-6+
InChIKeyGZOUDQUARZCXGF-SOFGYWHQSA-N
XLogP1.92
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121090146
(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(4-chlorophenyl)-1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122340087
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-methoxyimino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 158241009
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 121032012) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GZOUDQUARZCXGF-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-19-17-23(29-11-9-28(2)10-12-29)27-25(26-19)31-15-13-30(14-16-31)24(32)8-6-20-5-7-21(33-3)22(18-20)34-4/h5-8,17-18H,9-16H2,1-4H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 466.59 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121032012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).