4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one

C24H21ClN6O — CID 137431848

IUPAC4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCC1CNC(=O)C1
InChIInChI=1S/C24H21ClN6O/c25-18-11-17(10-16-7-4-8-27-20(16)18)22-21(15-5-2-1-3-6-15)30-23(26)24(31-22)29-13-14-9-19(32)28-12-14/h1-8,10-11,14H,9,12-13H2,(H2,26,30)(H,28,32)(H,29,31)
InChIKeyMLKPLWFJJLUUMR-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.14
Rot. Bonds5

About 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one

4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 137431848) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one
PubChem CID137431848
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCC1CNC(=O)C1
InChIInChI=1S/C24H21ClN6O/c25-18-11-17(10-16-7-4-8-27-20(16)18)22-21(15-5-2-1-3-6-15)30-23(26)24(31-22)29-13-14-9-19(32)28-12-14/h1-8,10-11,14H,9,12-13H2,(H2,26,30)(H,28,32)(H,29,31)
InChIKeyMLKPLWFJJLUUMR-UHFFFAOYSA-N
XLogP4.14
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.14
H-Bond Donors ≤ 53
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]amino]methyl]pyrrolidin-2-one?
The IUPAC name of 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one (CID 137431848) is 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCC1CNC(=O)C1.
What is the InChIKey of 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is MLKPLWFJJLUUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c25-18-11-17(10-16-7-4-8-27-20(16)18)22-21(15-5-2-1-3-6-15)30-23(26)24(31-22)29-13-14-9-19(32)28-12-14/h1-8,10-11,14H,9,12-13H2,(H2,26,30)(H,28,32)(H,29,31).
What are the key properties of 4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one?
4-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 444.93 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 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]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 137431848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).