ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate

C27H23ClN8O3 — CID 137430361

IUPACethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)nc1
InChIInChI=1S/C27H23ClN8O3/c1-3-39-27(38)16-6-7-18(31-13-16)14-32-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)17-11-15-5-4-9-30-21(15)19(28)12-17/h4-13H,3,14H2,1-2H3,(H2,29,34)(H,32,37)
InChIKeyXIJIKBOTQCRYBX-UHFFFAOYSA-N
MW542.99 g/mol
LogP3.83
Rot. Bonds7

About ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate

ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 137430361) has the molecular formula C27H23ClN8O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
PubChem CID137430361
Molecular FormulaC27H23ClN8O3
Molecular Weight542.99 g/mol
Exact Mass542.16
IUPAC Nameethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)nc1
InChIInChI=1S/C27H23ClN8O3/c1-3-39-27(38)16-6-7-18(31-13-16)14-32-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)17-11-15-5-4-9-30-21(15)19(28)12-17/h4-13H,3,14H2,1-2H3,(H2,29,34)(H,32,37)
InChIKeyXIJIKBOTQCRYBX-UHFFFAOYSA-N
XLogP3.83
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.99
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (CID 137430361) is ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)nc1.
What is the InChIKey of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is XIJIKBOTQCRYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O3/c1-3-39-27(38)16-6-7-18(31-13-16)14-32-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)17-11-15-5-4-9-30-21(15)19(28)12-17/h4-13H,3,14H2,1-2H3,(H2,29,34)(H,32,37).
What are the key properties of ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 542.99 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 137430361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).