5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine

C29H30F2N6 — CID 166092247

IUPAC5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
SMILESC=C1NC=Cc2cc(-c3nc(-c4ccc(N5CCN(CCC6CC6)CC5)cc4)c(F)nc3N)cc(F)c21
InChIInChI=1S/C29H30F2N6/c1-18-25-21(8-10-33-18)16-22(17-24(25)30)27-29(32)35-28(31)26(34-27)20-4-6-23(7-5-20)37-14-12-36(13-15-37)11-9-19-2-3-19/h4-8,10,16-17,19,33H,1-3,9,11-15H2,(H2,32,35)
InChIKeyZAXCWBIKHURDDX-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.14
Rot. Bonds6

About 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine

5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine (PubChem CID 166092247) has the molecular formula C29H30F2N6 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
PubChem CID166092247
Molecular FormulaC29H30F2N6
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
SMILESC=C1NC=Cc2cc(-c3nc(-c4ccc(N5CCN(CCC6CC6)CC5)cc4)c(F)nc3N)cc(F)c21
InChIInChI=1S/C29H30F2N6/c1-18-25-21(8-10-33-18)16-22(17-24(25)30)27-29(32)35-28(31)26(34-27)20-4-6-23(7-5-20)37-14-12-36(13-15-37)11-9-19-2-3-19/h4-8,10,16-17,19,33H,1-3,9,11-15H2,(H2,32,35)
InChIKeyZAXCWBIKHURDDX-UHFFFAOYSA-N
XLogP5.14
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine?
The IUPAC name of 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine (CID 166092247) is 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine.
What is the SMILES notation for 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine?
The canonical SMILES for 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine is C=C1NC=Cc2cc(-c3nc(-c4ccc(N5CCN(CCC6CC6)CC5)cc4)c(F)nc3N)cc(F)c21.
What is the InChIKey of 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine?
The InChIKey is ZAXCWBIKHURDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6/c1-18-25-21(8-10-33-18)16-22(17-24(25)30)27-29(32)35-28(31)26(34-27)20-4-6-23(7-5-20)37-14-12-36(13-15-37)11-9-19-2-3-19/h4-8,10,16-17,19,33H,1-3,9,11-15H2,(H2,32,35).
What are the key properties of 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine?
5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine has a molecular weight of 500.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-cyclopropylethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine is sourced from PubChem (CID 166092247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).