4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile

C27H18ClN5O — CID 137431322

IUPAC4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C27H18ClN5O/c28-22-14-21(13-20-7-4-12-31-23(20)22)25-24(19-5-2-1-3-6-19)32-26(30)27(33-25)34-16-18-10-8-17(15-29)9-11-18/h1-14H,16H2,(H2,30,32)
InChIKeyYDMMRURZCWFMLD-UHFFFAOYSA-N
MW463.93 g/mol
LogP6.05
Rot. Bonds5

About 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile

4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile (PubChem CID 137431322) has the molecular formula C27H18ClN5O and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile
PubChem CID137431322
Molecular FormulaC27H18ClN5O
Molecular Weight463.93 g/mol
Exact Mass463.12
IUPAC Name4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C27H18ClN5O/c28-22-14-21(13-20-7-4-12-31-23(20)22)25-24(19-5-2-1-3-6-19)32-26(30)27(33-25)34-16-18-10-8-17(15-29)9-11-18/h1-14H,16H2,(H2,30,32)
InChIKeyYDMMRURZCWFMLD-UHFFFAOYSA-N
XLogP6.05
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile (CID 137431322) is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile is N#Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1.
What is the InChIKey of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile?
The InChIKey is YDMMRURZCWFMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5O/c28-22-14-21(13-20-7-4-12-31-23(20)22)25-24(19-5-2-1-3-6-19)32-26(30)27(33-25)34-16-18-10-8-17(15-29)9-11-18/h1-14H,16H2,(H2,30,32).
What are the key properties of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile?
4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile has a molecular weight of 463.93 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 137431322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).