tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine

C41H44Cl3N13O6 — CID 158514353

IUPACtert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine
SMILESCC(C)(C)OC(=O)N1CCO[C@H](COc2nc(Cl)cc3nccnc23)C1.Cc1c(-c2cc3nccnc3c(OC[C@@H]3CNCCO3)n2)cnn1C.Clc1cc2nccnc2c(Cl)n1
InChIInChI=1S/C17H21ClN4O4.C17H20N6O2.C7H3Cl2N3/c1-17(2,3)26-16(23)22-6-7-24-11(9-22)10-25-15-14-12(8-13(18)21-15)19-4-5-20-14;1-11-13(9-21-23(11)2)14-7-15-16(20-4-3-19-15)17(22-14)25-10-12-8-18-5-6-24-12;8-5-3-4-6(7(9)12-5)11-2-1-10-4/h4-5,8,11H,6-7,9-10H2,1-3H3;3-4,7,9,12,18H,5-6,8,10H2,1-2H3;1-3H/t11-;12-;/m00./s1
InChIKeyHLLGMGXIZRSILM-GEYZRWAESA-N
MW921.25 g/mol
LogP6.13
Rot. Bonds7

About tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine

tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine (PubChem CID 158514353) has the molecular formula C41H44Cl3N13O6 and a molecular weight of 921.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine
PubChem CID158514353
Molecular FormulaC41H44Cl3N13O6
Molecular Weight921.25 g/mol
Exact Mass919.26
IUPAC Nametert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine
SMILESCC(C)(C)OC(=O)N1CCO[C@H](COc2nc(Cl)cc3nccnc23)C1.Cc1c(-c2cc3nccnc3c(OC[C@@H]3CNCCO3)n2)cnn1C.Clc1cc2nccnc2c(Cl)n1
InChIInChI=1S/C17H21ClN4O4.C17H20N6O2.C7H3Cl2N3/c1-17(2,3)26-16(23)22-6-7-24-11(9-22)10-25-15-14-12(8-13(18)21-15)19-4-5-20-14;1-11-13(9-21-23(11)2)14-7-15-16(20-4-3-19-15)17(22-14)25-10-12-8-18-5-6-24-12;8-5-3-4-6(7(9)12-5)11-2-1-10-4/h4-5,8,11H,6-7,9-10H2,1-3H3;3-4,7,9,12,18H,5-6,8,10H2,1-2H3;1-3H/t11-;12-;/m00./s1
InChIKeyHLLGMGXIZRSILM-GEYZRWAESA-N
XLogP6.13
TPSA212.32 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.25
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine?
The IUPAC name of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine (CID 158514353) is tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine.
What is the SMILES notation for tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine?
The canonical SMILES for tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine is CC(C)(C)OC(=O)N1CCO[C@H](COc2nc(Cl)cc3nccnc23)C1.Cc1c(-c2cc3nccnc3c(OC[C@@H]3CNCCO3)n2)cnn1C.Clc1cc2nccnc2c(Cl)n1.
What is the InChIKey of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine?
The InChIKey is HLLGMGXIZRSILM-GEYZRWAESA-N. The full InChI is InChI=1S/C17H21ClN4O4.C17H20N6O2.C7H3Cl2N3/c1-17(2,3)26-16(23)22-6-7-24-11(9-22)10-25-15-14-12(8-13(18)21-15)19-4-5-20-14;1-11-13(9-21-23(11)2)14-7-15-16(20-4-3-19-15)17(22-14)25-10-12-8-18-5-6-24-12;8-5-3-4-6(7(9)12-5)11-2-1-10-4/h4-5,8,11H,6-7,9-10H2,1-3H3;3-4,7,9,12,18H,5-6,8,10H2,1-2H3;1-3H/t11-;12-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine?
tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine has a molecular weight of 921.25 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate;5,7-dichloropyrido[3,4-b]pyrazine;(2S)-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine is sourced from PubChem (CID 158514353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).