2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine

C25H20FN5O — CID 137430209

IUPAC2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine
SMILESCc1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2ccc3ncccc3c2)o1
InChIInChI=1S/C25H20FN5O/c1-15-4-11-21(32-15)23-22(18-7-10-20-17(13-18)3-2-12-28-20)31-25(24(27)30-23)29-14-16-5-8-19(26)9-6-16/h2-13H,14H2,1H3,(H2,27,30)(H,29,31)
InChIKeyNIAQKQXGCSVJSC-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.59
Rot. Bonds5

About 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine

2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine (PubChem CID 137430209) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine.

Molecular Properties

Compound Name2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine
PubChem CID137430209
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine
SMILESCc1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2ccc3ncccc3c2)o1
InChIInChI=1S/C25H20FN5O/c1-15-4-11-21(32-15)23-22(18-7-10-20-17(13-18)3-2-12-28-20)31-25(24(27)30-23)29-14-16-5-8-19(26)9-6-16/h2-13H,14H2,1H3,(H2,27,30)(H,29,31)
InChIKeyNIAQKQXGCSVJSC-UHFFFAOYSA-N
XLogP5.59
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine?
The IUPAC name of 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine (CID 137430209) is 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine.
What is the SMILES notation for 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine?
The canonical SMILES for 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine is Cc1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2ccc3ncccc3c2)o1.
What is the InChIKey of 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine?
The InChIKey is NIAQKQXGCSVJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-15-4-11-21(32-15)23-22(18-7-10-20-17(13-18)3-2-12-28-20)31-25(24(27)30-23)29-14-16-5-8-19(26)9-6-16/h2-13H,14H2,1H3,(H2,27,30)(H,29,31).
What are the key properties of 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine?
2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine has a molecular weight of 425.47 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-6-quinolin-6-ylpyrazine-2,3-diamine is sourced from PubChem (CID 137430209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).