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

C23H27ClFN5 — CID 163390559

IUPAC4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCN(CCc2ccc(CNc3ccc4c(N)ncc(Cl)c4c3)c(F)c2)CC1
InChIInChI=1S/C23H27ClFN5/c1-29-8-10-30(11-9-29)7-6-16-2-3-17(22(25)12-16)14-27-18-4-5-19-20(13-18)21(24)15-28-23(19)26/h2-5,12-13,15,27H,6-11,14H2,1H3,(H2,26,28)
InChIKeyOTZKOBJGNWYHCY-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.01
Rot. Bonds6

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

4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 163390559) has the molecular formula C23H27ClFN5 and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID163390559
Molecular FormulaC23H27ClFN5
Molecular Weight427.96 g/mol
Exact Mass427.19
IUPAC Name4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCN(CCc2ccc(CNc3ccc4c(N)ncc(Cl)c4c3)c(F)c2)CC1
InChIInChI=1S/C23H27ClFN5/c1-29-8-10-30(11-9-29)7-6-16-2-3-17(22(25)12-16)14-27-18-4-5-19-20(13-18)21(24)15-28-23(19)26/h2-5,12-13,15,27H,6-11,14H2,1H3,(H2,26,28)
InChIKeyOTZKOBJGNWYHCY-UHFFFAOYSA-N
XLogP4.01
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine (CID 163390559) is 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine is CN1CCN(CCc2ccc(CNc3ccc4c(N)ncc(Cl)c4c3)c(F)c2)CC1.
What is the InChIKey of 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is OTZKOBJGNWYHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5/c1-29-8-10-30(11-9-29)7-6-16-2-3-17(22(25)12-16)14-27-18-4-5-19-20(13-18)21(24)15-28-23(19)26/h2-5,12-13,15,27H,6-11,14H2,1H3,(H2,26,28).
What are the key properties of 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine?
4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 427.96 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-N-[[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 163390559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).