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

C27H30ClFN6 — CID 166092239

IUPAC6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine
SMILESC=C1NCCc2cc(-c3nc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(Cl)nc3N)c(F)cc21
InChIInChI=1S/C27H30ClFN6/c1-16(2)34-10-12-35(13-11-34)20-6-4-18(5-7-20)24-26(28)33-27(30)25(32-24)22-14-19-8-9-31-17(3)21(19)15-23(22)29/h4-7,14-16,31H,3,8-13H2,1-2H3,(H2,30,33)
InChIKeyASAHRCXHMYCGIJ-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.83
Rot. Bonds4

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

6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine (PubChem CID 166092239) has the molecular formula C27H30ClFN6 and a molecular weight of 493.03 g/mol. Its IUPAC name is 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine
PubChem CID166092239
Molecular FormulaC27H30ClFN6
Molecular Weight493.03 g/mol
Exact Mass492.22
IUPAC Name6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine
SMILESC=C1NCCc2cc(-c3nc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(Cl)nc3N)c(F)cc21
InChIInChI=1S/C27H30ClFN6/c1-16(2)34-10-12-35(13-11-34)20-6-4-18(5-7-20)24-26(28)33-27(30)25(32-24)22-14-19-8-9-31-17(3)21(19)15-23(22)29/h4-7,14-16,31H,3,8-13H2,1-2H3,(H2,30,33)
InChIKeyASAHRCXHMYCGIJ-UHFFFAOYSA-N
XLogP4.83
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine?
The IUPAC name of 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine (CID 166092239) is 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine?
The canonical SMILES for 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine is C=C1NCCc2cc(-c3nc(-c4ccc(N5CCN(C(C)C)CC5)cc4)c(Cl)nc3N)c(F)cc21.
What is the InChIKey of 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine?
The InChIKey is ASAHRCXHMYCGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6/c1-16(2)34-10-12-35(13-11-34)20-6-4-18(5-7-20)24-26(28)33-27(30)25(32-24)22-14-19-8-9-31-17(3)21(19)15-23(22)29/h4-7,14-16,31H,3,8-13H2,1-2H3,(H2,30,33).
What are the key properties of 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine?
6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine has a molecular weight of 493.03 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 166092239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).