3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile

C27H20FN5O — CID 158004215

IUPAC3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile
SMILESCc1ccc(-c2nc(N)c(C#N)nc2-c2ccc3nccc(CCc4ccc(F)cc4)c3c2)o1
InChIInChI=1S/C27H20FN5O/c1-16-2-11-24(34-16)26-25(32-23(15-29)27(30)33-26)19-7-10-22-21(14-19)18(12-13-31-22)6-3-17-4-8-20(28)9-5-17/h2,4-5,7-14H,3,6H2,1H3,(H2,30,33)
InChIKeyFECAVJCQDLQIAK-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.64
Rot. Bonds5

About 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile

3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile (PubChem CID 158004215) has the molecular formula C27H20FN5O and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile
PubChem CID158004215
Molecular FormulaC27H20FN5O
Molecular Weight449.49 g/mol
Exact Mass449.17
IUPAC Name3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile
SMILESCc1ccc(-c2nc(N)c(C#N)nc2-c2ccc3nccc(CCc4ccc(F)cc4)c3c2)o1
InChIInChI=1S/C27H20FN5O/c1-16-2-11-24(34-16)26-25(32-23(15-29)27(30)33-26)19-7-10-22-21(14-19)18(12-13-31-22)6-3-17-4-8-20(28)9-5-17/h2,4-5,7-14H,3,6H2,1H3,(H2,30,33)
InChIKeyFECAVJCQDLQIAK-UHFFFAOYSA-N
XLogP5.64
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Fluoro-N-[6-(2-furyl)-5-pyridin-4-ylpyrazin-2-yl]benzamide
CID 16070216
3-[4-(Dimethylamino)phenyl]-5-(furan-2-yl)pyrazin-2-amine
CID 86000913
2-(5-methylfuran-2-yl)-6-phenyl-N-(pyridin-3-yl)quinoline-4-carboxamide
CID 60202493
US9670212, 58 3-amino-N-[(8-methyl-2-{4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl}quinolin-3-yl)methyl]pyrazine-2-carboxamide
CID 56945079
6-(1-benzofuran-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazin-2-amine
CID 172433793
6-(1-benzofuran-2-yl)-N-[(4-fluorophenyl)methyl]pyrazin-2-amine
CID 172438705
3-Amino-5-(2-furyl)-6-pyridin-4-ylpyrazine-2-carbonitrile
CID 16070452
6-(2-Furyl)-3-methoxy-5-pyridin-4-ylpyrazin-2-amine
CID 16070455
6-[5-(aminomethyl)furan-2-yl]-N-[4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 21952299
[4-[5-Amino-6-(1-benzofuran-2-yl)pyrazin-2-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 24760454
2-[3-[[(2-Amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(furan-2-yl)pyrazin-2-yl]ethanone
CID 58448529
4-[3-fluoro-4-[(2-propan-2-yl-5-quinolin-6-yl-1,3-oxazol-4-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 67251976

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile (CID 158004215) is 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile is Cc1ccc(-c2nc(N)c(C#N)nc2-c2ccc3nccc(CCc4ccc(F)cc4)c3c2)o1.
What is the InChIKey of 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile?
The InChIKey is FECAVJCQDLQIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O/c1-16-2-11-24(34-16)26-25(32-23(15-29)27(30)33-26)19-7-10-22-21(14-19)18(12-13-31-22)6-3-17-4-8-20(28)9-5-17/h2,4-5,7-14H,3,6H2,1H3,(H2,30,33).
What are the key properties of 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile?
3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile has a molecular weight of 449.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[2-(4-fluorophenyl)ethyl]quinolin-6-yl]-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 158004215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).