5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine

C23H28FN5 — CID 171362769

IUPAC5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine
SMILESCN1CCN(CCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CC1
InChIInChI=1S/C23H28FN5/c1-28-11-13-29(14-12-28)10-8-17-5-6-18(21(24)15-17)16-27-22-4-2-3-20-19(22)7-9-26-23(20)25/h2-7,9,15,27H,8,10-14,16H2,1H3,(H2,25,26)
InChIKeyRJGXWYMMSWXDBY-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.36
Rot. Bonds6

About 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine

5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine (PubChem CID 171362769) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine
PubChem CID171362769
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine
SMILESCN1CCN(CCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CC1
InChIInChI=1S/C23H28FN5/c1-28-11-13-29(14-12-28)10-8-17-5-6-18(21(24)15-17)16-27-22-4-2-3-20-19(22)7-9-26-23(20)25/h2-7,9,15,27H,8,10-14,16H2,1H3,(H2,25,26)
InChIKeyRJGXWYMMSWXDBY-UHFFFAOYSA-N
XLogP3.36
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 15887436
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CID 16214904
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CID 22032592
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CID 22032616
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Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine (CID 171362769) is 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine is CN1CCN(CCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CC1.
What is the InChIKey of 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is RJGXWYMMSWXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-28-11-13-29(14-12-28)10-8-17-5-6-18(21(24)15-17)16-27-22-4-2-3-20-19(22)7-9-26-23(20)25/h2-7,9,15,27H,8,10-14,16H2,1H3,(H2,25,26).
What are the key properties of 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine?
5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 393.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 171362769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).