5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine

C24H19ClFN7 — CID 137430573

IUPAC5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H19ClFN7/c1-33-10-8-19(32-33)22-21(16-11-15-3-2-9-28-20(15)18(25)12-16)31-24(23(27)30-22)29-13-14-4-6-17(26)7-5-14/h2-12H,13H2,1H3,(H2,27,30)(H,29,31)
InChIKeyHHGBDHKHVWAIGU-UHFFFAOYSA-N
MW459.92 g/mol
LogP5.08
Rot. Bonds5

About 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine (PubChem CID 137430573) has the molecular formula C24H19ClFN7 and a molecular weight of 459.92 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
PubChem CID137430573
Molecular FormulaC24H19ClFN7
Molecular Weight459.92 g/mol
Exact Mass459.14
IUPAC Name5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H19ClFN7/c1-33-10-8-19(32-33)22-21(16-11-15-3-2-9-28-20(15)18(25)12-16)31-24(23(27)30-22)29-13-14-4-6-17(26)7-5-14/h2-12H,13H2,1H3,(H2,27,30)(H,29,31)
InChIKeyHHGBDHKHVWAIGU-UHFFFAOYSA-N
XLogP5.08
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine (CID 137430573) is 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine is Cn1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
The InChIKey is HHGBDHKHVWAIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN7/c1-33-10-8-19(32-33)22-21(16-11-15-3-2-9-28-20(15)18(25)12-16)31-24(23(27)30-22)29-13-14-4-6-17(26)7-5-14/h2-12H,13H2,1H3,(H2,27,30)(H,29,31).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine has a molecular weight of 459.92 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine is sourced from PubChem (CID 137430573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).