(4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C101H91Cl4N27O11 — CID 158874590

About (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

(4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 158874590) has the molecular formula C101H91Cl4N27O11 and a molecular weight of 2000.83 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
• PubChem CID: 158874590
• Molecular Formula: C101H91Cl4N27O11
• Molecular Weight: 2000.83 g/mol
• Exact Mass: 1997.61
• IUPAC Name: (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1.CN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1=O.CN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)CC1.Cn1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1
• InChI: InChI=1S/C28H23ClN6O4.C25H26ClN7O2.C24H22ClN7O3.C24H20ClN7O2/c1-3-38-27(36)17-8-6-16(7-9-17)15-39-28(37)25-26(30)33-24(21-10-12-35(2)34-21)23(32-25)19-13-18-5-4-11-31-22(18)20(29)14-19;1-32-9-5-15(6-10-32)14-35-25(34)23-24(27)30-22(19-7-11-33(2)31-19)21(29-23)17-12-16-4-3-8-28-20(16)18(26)13-17;1-31-8-5-14(23(31)33)12-35-24(34)21-22(26)29-20(17-6-9-32(2)30-17)19(28-21)15-10-13-4-3-7-27-18(13)16(25)11-15;1-31-8-5-14(12-31)13-34-24(33)22-23(26)29-21(18-6-9-32(2)30-18)20(28-22)16-10-15-4-3-7-27-19(15)17(25)11-16/h4-14H,3,15H2,1-2H3,(H2,30,33);3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,30);3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H2,26,29);3-12H,13H2,1-2H3,(H2,26,29)
• InChIKey: JCGTZTVCAOJSRY-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 490.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.83
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?

The IUPAC name of (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 158874590) is (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

What is the SMILES notation for (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?

The canonical SMILES for (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)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)cc1.CN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1=O.CN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)CC1.Cn1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1.

What is the InChIKey of (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?

The InChIKey is JCGTZTVCAOJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O4.C25H26ClN7O2.C24H22ClN7O3.C24H20ClN7O2/c1-3-38-27(36)17-8-6-16(7-9-17)15-39-28(37)25-26(30)33-24(21-10-12-35(2)34-21)23(32-25)19-13-18-5-4-11-31-22(18)20(29)14-19;1-32-9-5-15(6-10-32)14-35-25(34)23-24(27)30-22(19-7-11-33(2)31-19)21(29-23)17-12-16-4-3-8-28-20(16)18(26)13-17;1-31-8-5-14(23(31)33)12-35-24(34)21-22(26)29-20(17-6-9-32(2)30-17)19(28-21)15-10-13-4-3-7-27-18(13)16(25)11-15;1-31-8-5-14(12-31)13-34-24(33)22-23(26)29-21(18-6-9-32(2)30-18)20(28-22)16-10-15-4-3-7-27-19(15)17(25)11-16/h4-14H,3,15H2,1-2H3,(H2,30,33);3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,30);3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H2,26,29);3-12H,13H2,1-2H3,(H2,26,29).

What are the key properties of (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?

(4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 2000.83 g/mol, XLogP of 15.67, 22 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate;(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 158874590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).