ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate

C29H23ClN6O3 — CID 137431698

IUPACethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C29H23ClN6O3/c1-2-39-29(38)19-10-11-21(33-15-19)16-34-28(37)26-27(31)36-24(17-7-4-3-5-8-17)25(35-26)20-13-18-9-6-12-32-23(18)22(30)14-20/h3-15H,2,16H2,1H3,(H2,31,36)(H,34,37)
InChIKeyJDAOOQGHGNZBTH-UHFFFAOYSA-N
MW539.00 g/mol
LogP5.10
Rot. Bonds7

About ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate

ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 137431698) has the molecular formula C29H23ClN6O3 and a molecular weight of 539.00 g/mol. Its IUPAC name is ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
PubChem CID137431698
Molecular FormulaC29H23ClN6O3
Molecular Weight539.00 g/mol
Exact Mass538.15
IUPAC Nameethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C29H23ClN6O3/c1-2-39-29(38)19-10-11-21(33-15-19)16-34-28(37)26-27(31)36-24(17-7-4-3-5-8-17)25(35-26)20-13-18-9-6-12-32-23(18)22(30)14-20/h3-15H,2,16H2,1H3,(H2,31,36)(H,34,37)
InChIKeyJDAOOQGHGNZBTH-UHFFFAOYSA-N
XLogP5.10
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.00
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (CID 137431698) is ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1.
What is the InChIKey of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is JDAOOQGHGNZBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O3/c1-2-39-29(38)19-10-11-21(33-15-19)16-34-28(37)26-27(31)36-24(17-7-4-3-5-8-17)25(35-26)20-13-18-9-6-12-32-23(18)22(30)14-20/h3-15H,2,16H2,1H3,(H2,31,36)(H,34,37).
What are the key properties of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 539.00 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 137431698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).