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

C27H31FN6 — CID 166092555

IUPAC6-fluoro-3-(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(F)nc3N)ccc21
InChIInChI=1S/C27H31FN6/c1-17(2)33-12-14-34(15-13-33)22-7-4-19(5-8-22)24-26(28)32-27(29)25(31-24)21-6-9-23-18(3)30-11-10-20(23)16-21/h4-9,16-17,30H,3,10-15H2,1-2H3,(H2,29,32)
InChIKeyIZCJIQBEDKLHFS-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.18
Rot. Bonds4

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

6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine (PubChem CID 166092555) has the molecular formula C27H31FN6 and a molecular weight of 458.59 g/mol. Its IUPAC name is 6-fluoro-3-(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-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine
PubChem CID166092555
Molecular FormulaC27H31FN6
Molecular Weight458.59 g/mol
Exact Mass458.26
IUPAC Name6-fluoro-3-(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(F)nc3N)ccc21
InChIInChI=1S/C27H31FN6/c1-17(2)33-12-14-34(15-13-33)22-7-4-19(5-8-22)24-26(28)32-27(29)25(31-24)21-6-9-23-18(3)30-11-10-20(23)16-21/h4-9,16-17,30H,3,10-15H2,1-2H3,(H2,29,32)
InChIKeyIZCJIQBEDKLHFS-UHFFFAOYSA-N
XLogP4.18
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(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-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine (CID 166092555) is 6-fluoro-3-(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-fluoro-3-(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-fluoro-3-(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(F)nc3N)ccc21.
What is the InChIKey of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine?
The InChIKey is IZCJIQBEDKLHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6/c1-17(2)33-12-14-34(15-13-33)22-7-4-19(5-8-22)24-26(28)32-27(29)25(31-24)21-6-9-23-18(3)30-11-10-20(23)16-21/h4-9,16-17,30H,3,10-15H2,1-2H3,(H2,29,32).
What are the key properties of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine?
6-fluoro-3-(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 458.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(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 166092555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).