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

C27H18ClN5S — CID 137430373

IUPAC4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C27H18ClN5S/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)
InChIKeyHCLCJTAEFNCKML-UHFFFAOYSA-N
MW480.00 g/mol
LogP6.76
Rot. Bonds5

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

4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 137430373) has the molecular formula C27H18ClN5S and a molecular weight of 480.00 g/mol. Its IUPAC name is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID137430373
Molecular FormulaC27H18ClN5S
Molecular Weight480.00 g/mol
Exact Mass479.10
IUPAC Name4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C27H18ClN5S/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)
InChIKeyHCLCJTAEFNCKML-UHFFFAOYSA-N
XLogP6.76
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 56.76
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]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile (CID 137430373) is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1.
What is the InChIKey of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is HCLCJTAEFNCKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5S/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]sulfanylmethyl]benzonitrile?
4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 480.00 g/mol, XLogP of 6.76, 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]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 137430373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).