methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine

C72H90BBrN10O10 — CID 159638106

IUPACmethyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
SMILESCOC(=O)CNCc1cnc2c(Nc3cccc(-c4cccc(OCCCN5CCOCC5)c4C)c3C)nccc2c1.COC(=O)CNCc1cnc2c(Nc3cccc(Br)c3C)nccc2c1.Cc1c(OCCCN2CCOCC2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C33H39N5O4.C20H32BNO4.C19H19BrN4O2/c1-23-27(28-8-5-10-30(24(28)2)42-16-6-13-38-14-17-41-18-15-38)7-4-9-29(23)37-33-32-26(11-12-35-33)19-25(21-36-32)20-34-22-31(39)40-3;1-16-17(21-25-19(2,3)20(4,5)26-21)8-6-9-18(16)24-13-7-10-22-11-14-23-15-12-22;1-12-15(20)4-3-5-16(12)24-19-18-14(6-7-22-19)8-13(10-23-18)9-21-11-17(25)26-2/h4-5,7-12,19,21,34H,6,13-18,20,22H2,1-3H3,(H,35,37);6,8-9H,7,10-15H2,1-5H3;3-8,10,21H,9,11H2,1-2H3,(H,22,24)
InChIKeyMPZOFELCQLOJTO-UHFFFAOYSA-N
MW1346.29 g/mol
LogP11.12
Rot. Bonds24

About methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine

methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine (PubChem CID 159638106) has the molecular formula C72H90BBrN10O10 and a molecular weight of 1346.29 g/mol. Its IUPAC name is methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine.

Molecular Properties

Compound Namemethyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
PubChem CID159638106
Molecular FormulaC72H90BBrN10O10
Molecular Weight1346.29 g/mol
Exact Mass1344.61
IUPAC Namemethyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
SMILESCOC(=O)CNCc1cnc2c(Nc3cccc(-c4cccc(OCCCN5CCOCC5)c4C)c3C)nccc2c1.COC(=O)CNCc1cnc2c(Nc3cccc(Br)c3C)nccc2c1.Cc1c(OCCCN2CCOCC2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C33H39N5O4.C20H32BNO4.C19H19BrN4O2/c1-23-27(28-8-5-10-30(24(28)2)42-16-6-13-38-14-17-41-18-15-38)7-4-9-29(23)37-33-32-26(11-12-35-33)19-25(21-36-32)20-34-22-31(39)40-3;1-16-17(21-25-19(2,3)20(4,5)26-21)8-6-9-18(16)24-13-7-10-22-11-14-23-15-12-22;1-12-15(20)4-3-5-16(12)24-19-18-14(6-7-22-19)8-13(10-23-18)9-21-11-17(25)26-2/h4-5,7-12,19,21,34H,6,13-18,20,22H2,1-3H3,(H,35,37);6,8-9H,7,10-15H2,1-5H3;3-8,10,21H,9,11H2,1-2H3,(H,22,24)
InChIKeyMPZOFELCQLOJTO-UHFFFAOYSA-N
XLogP11.12
TPSA214.14 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.29
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The IUPAC name of methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine (CID 159638106) is methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine.
What is the SMILES notation for methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The canonical SMILES for methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine is COC(=O)CNCc1cnc2c(Nc3cccc(-c4cccc(OCCCN5CCOCC5)c4C)c3C)nccc2c1.COC(=O)CNCc1cnc2c(Nc3cccc(Br)c3C)nccc2c1.Cc1c(OCCCN2CCOCC2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The InChIKey is MPZOFELCQLOJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4.C20H32BNO4.C19H19BrN4O2/c1-23-27(28-8-5-10-30(24(28)2)42-16-6-13-38-14-17-41-18-15-38)7-4-9-29(23)37-33-32-26(11-12-35-33)19-25(21-36-32)20-34-22-31(39)40-3;1-16-17(21-25-19(2,3)20(4,5)26-21)8-6-9-18(16)24-13-7-10-22-11-14-23-15-12-22;1-12-15(20)4-3-5-16(12)24-19-18-14(6-7-22-19)8-13(10-23-18)9-21-11-17(25)26-2/h4-5,7-12,19,21,34H,6,13-18,20,22H2,1-3H3,(H,35,37);6,8-9H,7,10-15H2,1-5H3;3-8,10,21H,9,11H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine has a molecular weight of 1346.29 g/mol, XLogP of 11.12, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine is sourced from PubChem (CID 159638106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).