2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

C27H29N5O2 — CID 123868226

IUPAC2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(C=Cc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)cc(OC)c1
InChIInChI=1S/C27H29N5O2/c1-31-10-12-32(13-11-31)22-8-5-20(6-9-22)25-17-26-27(30-25)28-18-21(29-26)7-4-19-14-23(33-2)16-24(15-19)34-3/h4-9,14-18H,10-13H2,1-3H3,(H,28,30)
InChIKeyMDJLUQAYLCYFRQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.56
Rot. Bonds6

About 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 123868226) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID123868226
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(C=Cc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)cc(OC)c1
InChIInChI=1S/C27H29N5O2/c1-31-10-12-32(13-11-31)22-8-5-20(6-9-22)25-17-26-27(30-25)28-18-21(29-26)7-4-19-14-23(33-2)16-24(15-19)34-3/h4-9,14-18H,10-13H2,1-3H3,(H,28,30)
InChIKeyMDJLUQAYLCYFRQ-UHFFFAOYSA-N
XLogP4.56
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine
CID 73057465
6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 150957046
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanamide
CID 156697186
(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18090314
6-(5-methoxy-1-methylindol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-2-carbaldehyde
CID 123443949
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
CID 144699776
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514
3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 146272522
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44594539
N-(3-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910966

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 123868226) is 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(C=Cc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is MDJLUQAYLCYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-31-10-12-32(13-11-31)22-8-5-20(6-9-22)25-17-26-27(30-25)28-18-21(29-26)7-4-19-14-23(33-2)16-24(15-19)34-3/h4-9,14-18H,10-13H2,1-3H3,(H,28,30).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 455.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 123868226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).