3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine

C25H27FN6 — CID 166092895

IUPAC3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine
SMILESC=C1NCCc2cc(-c3nc(-c4ccc(N5CCN(C)CC5)cc4)cnc3N)c(F)cc21
InChIInChI=1S/C25H27FN6/c1-16-20-14-22(26)21(13-18(20)7-8-28-16)24-25(27)29-15-23(30-24)17-3-5-19(6-4-17)32-11-9-31(2)10-12-32/h3-6,13-15,28H,1,7-12H2,2H3,(H2,27,29)
InChIKeyNCILLJDLQFFPKL-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.40
Rot. Bonds3

About 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine

3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine (PubChem CID 166092895) has the molecular formula C25H27FN6 and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine
PubChem CID166092895
Molecular FormulaC25H27FN6
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine
SMILESC=C1NCCc2cc(-c3nc(-c4ccc(N5CCN(C)CC5)cc4)cnc3N)c(F)cc21
InChIInChI=1S/C25H27FN6/c1-16-20-14-22(26)21(13-18(20)7-8-28-16)24-25(27)29-15-23(30-24)17-3-5-19(6-4-17)32-11-9-31(2)10-12-32/h3-6,13-15,28H,1,7-12H2,2H3,(H2,27,29)
InChIKeyNCILLJDLQFFPKL-UHFFFAOYSA-N
XLogP3.40
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine (CID 166092895) is 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine is C=C1NCCc2cc(-c3nc(-c4ccc(N5CCN(C)CC5)cc4)cnc3N)c(F)cc21.
What is the InChIKey of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine?
The InChIKey is NCILLJDLQFFPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6/c1-16-20-14-22(26)21(13-18(20)7-8-28-16)24-25(27)29-15-23(30-24)17-3-5-19(6-4-17)32-11-9-31(2)10-12-32/h3-6,13-15,28H,1,7-12H2,2H3,(H2,27,29).
What are the key properties of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine?
3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine has a molecular weight of 430.53 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 166092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).