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

C24H31N5O3 — CID 121090146

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1OC
InChIInChI=1S/C24H31N5O3/c1-18-16-22(26-24(25-18)29-10-4-5-11-29)27-12-14-28(15-13-27)23(30)9-7-19-6-8-20(31-2)21(17-19)32-3/h6-9,16-17H,4-5,10-15H2,1-3H3/b9-7+
InChIKeyLPVCSOCVCBBKPV-VQHVLOKHSA-N
MW437.54 g/mol
LogP2.76
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 121090146) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID121090146
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1OC
InChIInChI=1S/C24H31N5O3/c1-18-16-22(26-24(25-18)29-10-4-5-11-29)27-12-14-28(15-13-27)23(30)9-7-19-6-8-20(31-2)21(17-19)32-3/h6-9,16-17H,4-5,10-15H2,1-3H3/b9-7+
InChIKeyLPVCSOCVCBBKPV-VQHVLOKHSA-N
XLogP2.76
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121032012
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
(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
N-(3,4-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032039
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(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-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121113797
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
(E)-3-(4-chlorophenyl)-1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122340087
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LPVCSOCVCBBKPV-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-18-16-22(26-24(25-18)29-10-4-5-11-29)27-12-14-28(15-13-27)23(30)9-7-19-6-8-20(31-2)21(17-19)32-3/h6-9,16-17H,4-5,10-15H2,1-3H3/b9-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 437.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121090146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).