1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine

C21H27FN6 — CID 126813623

IUPAC1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine
SMILESCCN1CCN(c2ccc(F)cc2C(C)NCc2c[nH]c3nccnc23)CC1
InChIInChI=1S/C21H27FN6/c1-3-27-8-10-28(11-9-27)19-5-4-17(22)12-18(19)15(2)25-13-16-14-26-21-20(16)23-6-7-24-21/h4-7,12,14-15,25H,3,8-11,13H2,1-2H3,(H,24,26)
InChIKeyVVFWJEKTZYDULQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine

1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine (PubChem CID 126813623) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine
PubChem CID126813623
Molecular FormulaC21H27FN6
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine
SMILESCCN1CCN(c2ccc(F)cc2C(C)NCc2c[nH]c3nccnc23)CC1
InChIInChI=1S/C21H27FN6/c1-3-27-8-10-28(11-9-27)19-5-4-17(22)12-18(19)15(2)25-13-16-14-26-21-20(16)23-6-7-24-21/h4-7,12,14-15,25H,3,8-11,13H2,1-2H3,(H,24,26)
InChIKeyVVFWJEKTZYDULQ-UHFFFAOYSA-N
XLogP3.09
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 119122933
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 96563094
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(4-methyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 126818032
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]ethanamine
CID 75471695
N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine
CID 167916445
N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]oxolan-3-amine
CID 75427924
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine
CID 100909588
(2R)-2-amino-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]propanamide
CID 119902822
N-ethyl-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43283921
1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea
CID 52516092
1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine
CID 119122892
1-[4-fluoro-2-[1-(pyridin-3-ylmethylamino)ethyl]phenyl]piperidin-4-ol
CID 111122901

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine (CID 126813623) is 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine is CCN1CCN(c2ccc(F)cc2C(C)NCc2c[nH]c3nccnc23)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine?
The InChIKey is VVFWJEKTZYDULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6/c1-3-27-8-10-28(11-9-27)19-5-4-17(22)12-18(19)15(2)25-13-16-14-26-21-20(16)23-6-7-24-21/h4-7,12,14-15,25H,3,8-11,13H2,1-2H3,(H,24,26).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine?
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine has a molecular weight of 382.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine is sourced from PubChem (CID 126813623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).