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

C28H28F2N6 — CID 166092216

IUPAC5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
SMILESC=C1NC=Cc2cc(-c3nc(-c4ccc(N5CCN(CC6CC6)CC5)cc4)c(F)nc3N)cc(F)c21
InChIInChI=1S/C28H28F2N6/c1-17-24-20(8-9-32-17)14-21(15-23(24)29)26-28(31)34-27(30)25(33-26)19-4-6-22(7-5-19)36-12-10-35(11-13-36)16-18-2-3-18/h4-9,14-15,18,32H,1-3,10-13,16H2,(H2,31,34)
InChIKeyUXVNTEDEZXOZQQ-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.75
Rot. Bonds5

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

5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine (PubChem CID 166092216) has the molecular formula C28H28F2N6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
PubChem CID166092216
Molecular FormulaC28H28F2N6
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine
SMILESC=C1NC=Cc2cc(-c3nc(-c4ccc(N5CCN(CC6CC6)CC5)cc4)c(F)nc3N)cc(F)c21
InChIInChI=1S/C28H28F2N6/c1-17-24-20(8-9-32-17)14-21(15-23(24)29)26-28(31)34-27(30)25(33-26)19-4-6-22(7-5-19)36-12-10-35(11-13-36)16-18-2-3-18/h4-9,14-15,18,32H,1-3,10-13,16H2,(H2,31,34)
InChIKeyUXVNTEDEZXOZQQ-UHFFFAOYSA-N
XLogP4.75
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(cyclopropylmethyl)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-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine (CID 166092216) is 5-[4-[4-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)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(CC6CC6)CC5)cc4)c(F)nc3N)cc(F)c21.
What is the InChIKey of 5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine?
The InChIKey is UXVNTEDEZXOZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6/c1-17-24-20(8-9-32-17)14-21(15-23(24)29)26-28(31)34-27(30)25(33-26)19-4-6-22(7-5-19)36-12-10-35(11-13-36)16-18-2-3-18/h4-9,14-15,18,32H,1-3,10-13,16H2,(H2,31,34).
What are the key properties of 5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine?
5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine has a molecular weight of 486.57 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)pyrazin-2-amine is sourced from PubChem (CID 166092216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).