3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile

C18H16FN5O — CID 59636445

IUPAC3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile
SMILESCC[C@@H](C)Oc1nc(Nc2cc3cccc(F)c3cn2)cnc1C#N
InChIInChI=1S/C18H16FN5O/c1-3-11(2)25-18-15(8-20)21-10-17(24-18)23-16-7-12-5-4-6-14(19)13(12)9-22-16/h4-7,9-11H,3H2,1-2H3,(H,22,23,24)/t11-/m1/s1
InChIKeyLGSFLGMSCRACPB-LLVKDONJSA-N
MW337.36 g/mol
LogP3.96
Rot. Bonds5

About 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile

3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile (PubChem CID 59636445) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile
PubChem CID59636445
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile
SMILESCC[C@@H](C)Oc1nc(Nc2cc3cccc(F)c3cn2)cnc1C#N
InChIInChI=1S/C18H16FN5O/c1-3-11(2)25-18-15(8-20)21-10-17(24-18)23-16-7-12-5-4-6-14(19)13(12)9-22-16/h4-7,9-11H,3H2,1-2H3,(H,22,23,24)/t11-/m1/s1
InChIKeyLGSFLGMSCRACPB-LLVKDONJSA-N
XLogP3.96
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile (CID 59636445) is 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile is CC[C@@H](C)Oc1nc(Nc2cc3cccc(F)c3cn2)cnc1C#N.
What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile?
The InChIKey is LGSFLGMSCRACPB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-3-11(2)25-18-15(8-20)21-10-17(24-18)23-16-7-12-5-4-6-14(19)13(12)9-22-16/h4-7,9-11H,3H2,1-2H3,(H,22,23,24)/t11-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile?
3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile has a molecular weight of 337.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]oxy-5-[(8-fluoroisoquinolin-3-yl)amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 59636445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).