(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C27H22ClN7O4 — CID 137430564

IUPAC(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)nc1
InChIInChI=1S/C27H22ClN7O4/c1-3-38-26(36)16-6-7-18(31-13-16)14-39-27(37)24-25(29)33-23(20-8-10-35(2)34-20)22(32-24)17-11-15-5-4-9-30-21(15)19(28)12-17/h4-13H,3,14H2,1-2H3,(H2,29,33)
InChIKeyRSOKBROHPIHJSU-UHFFFAOYSA-N
MW543.97 g/mol
LogP4.26
Rot. Bonds7

About (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137430564) has the molecular formula C27H22ClN7O4 and a molecular weight of 543.97 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137430564
Molecular FormulaC27H22ClN7O4
Molecular Weight543.97 g/mol
Exact Mass543.14
IUPAC Name(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)nc1
InChIInChI=1S/C27H22ClN7O4/c1-3-38-26(36)16-6-7-18(31-13-16)14-39-27(37)24-25(29)33-23(20-8-10-35(2)34-20)22(32-24)17-11-15-5-4-9-30-21(15)19(28)12-17/h4-13H,3,14H2,1-2H3,(H2,29,33)
InChIKeyRSOKBROHPIHJSU-UHFFFAOYSA-N
XLogP4.26
TPSA148.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.97
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137430564) is (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is CCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)nc1.
What is the InChIKey of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is RSOKBROHPIHJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O4/c1-3-38-26(36)16-6-7-18(31-13-16)14-39-27(37)24-25(29)33-23(20-8-10-35(2)34-20)22(32-24)17-11-15-5-4-9-30-21(15)19(28)12-17/h4-13H,3,14H2,1-2H3,(H2,29,33).
What are the key properties of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 543.97 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137430564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).