6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine

C23H28FN5 — CID 171362768

IUPAC6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCN(CCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1
InChIInChI=1S/C23H28FN5/c1-28-10-12-29(13-11-28)9-7-17-2-3-19(22(24)14-17)16-27-20-4-5-21-18(15-20)6-8-26-23(21)25/h2-6,8,14-15,27H,7,9-13,16H2,1H3,(H2,25,26)
InChIKeyQEKIKQCZDOHATQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.36
Rot. Bonds6

About 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine

6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 171362768) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID171362768
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCN(CCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1
InChIInChI=1S/C23H28FN5/c1-28-10-12-29(13-11-28)9-7-17-2-3-19(22(24)14-17)16-27-20-4-5-21-18(15-20)6-8-26-23(21)25/h2-6,8,14-15,27H,7,9-13,16H2,1H3,(H2,25,26)
InChIKeyQEKIKQCZDOHATQ-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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Frequently Asked Questions

What is the IUPAC name of 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine (CID 171362768) is 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine is CN1CCN(CCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1.
What is the InChIKey of 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is QEKIKQCZDOHATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-28-10-12-29(13-11-28)9-7-17-2-3-19(22(24)14-17)16-27-20-4-5-21-18(15-20)6-8-26-23(21)25/h2-6,8,14-15,27H,7,9-13,16H2,1H3,(H2,25,26).
What are the key properties of 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-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 6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 171362768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).