3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine

C78H92BClN16O4 — CID 159379274

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine
SMILESCC1(C)OB(c2cccc(N3CCC(N4CCOCC4)CC3)c2)OC1(C)C.Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Cl)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C36H40N8O.C21H33BN2O3.C21H19ClN6/c37-33-30(6-2-17-39-33)34-41-32-12-11-31(40-35(32)44(34)28-9-7-26(8-10-28)36(38)15-3-16-36)25-4-1-5-29(24-25)42-18-13-27(14-19-42)43-20-22-45-23-21-43;1-20(2)21(3,4)27-22(26-20)17-6-5-7-19(16-17)23-10-8-18(9-11-23)24-12-14-25-15-13-24;22-17-9-8-16-20(27-17)28(19(26-16)15-3-1-12-25-18(15)23)14-6-4-13(5-7-14)21(24)10-2-11-21/h1-2,4-12,17,24,27H,3,13-16,18-23,38H2,(H2,37,39);5-7,16,18H,8-15H2,1-4H3;1,3-9,12H,2,10-11,24H2,(H2,23,25)
InChIKeyLKRUWSVRMYYFDQ-UHFFFAOYSA-N
MW1363.97 g/mol
LogP11.71
Rot. Bonds12

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine (PubChem CID 159379274) has the molecular formula C78H92BClN16O4 and a molecular weight of 1363.97 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine
PubChem CID159379274
Molecular FormulaC78H92BClN16O4
Molecular Weight1363.97 g/mol
Exact Mass1362.73
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine
SMILESCC1(C)OB(c2cccc(N3CCC(N4CCOCC4)CC3)c2)OC1(C)C.Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Cl)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C36H40N8O.C21H33BN2O3.C21H19ClN6/c37-33-30(6-2-17-39-33)34-41-32-12-11-31(40-35(32)44(34)28-9-7-26(8-10-28)36(38)15-3-16-36)25-4-1-5-29(24-25)42-18-13-27(14-19-42)43-20-22-45-23-21-43;1-20(2)21(3,4)27-22(26-20)17-6-5-7-19(16-17)23-10-8-18(9-11-23)24-12-14-25-15-13-24;22-17-9-8-16-20(27-17)28(19(26-16)15-3-1-12-25-18(15)23)14-6-4-13(5-7-14)21(24)10-2-11-21/h1-2,4-12,17,24,27H,3,13-16,18-23,38H2,(H2,37,39);5-7,16,18H,8-15H2,1-4H3;1,3-9,12H,2,10-11,24H2,(H2,23,25)
InChIKeyLKRUWSVRMYYFDQ-UHFFFAOYSA-N
XLogP11.71
TPSA241.16 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.97
LogP ≤ 511.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine with MolForge

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Related Compounds

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 71138717
5-Chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-amine;5-chloro-3-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-amine;3-cyclobutyl-5-morpholin-4-ylimidazo[4,5-b]pyridin-2-amine;3-cyclobutyl-5-pyridin-3-ylimidazo[4,5-b]pyridin-2-amine;3-propan-2-yl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-amine
CID 160667879
(3R)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrimidin-2-amine;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164967087
(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 167699806
3-[1-[3-[2-[2-Amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
CID 170087184
3-[3-[4-(1-Aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 71138593
3-[3-[4-(1-Aminocyclobutyl)phenyl]-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 78032036
3-(3-[4-(1-Aminocyclobutyl)phenyl]-5-{3-[cis-2,6-dimethylmorpholin-4-yl]phenyl}-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine trihydrochloride
CID 86675350
1-[3-[2-[2-[[2-amino-2-[4-[2-(2-amino-3-pyridinyl)-5-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 123171111
3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine
CID 123296076
2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine
CID 123581637
2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-oxazepan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(azepan-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine
CID 123720439

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine (CID 159379274) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine is CC1(C)OB(c2cccc(N3CCC(N4CCOCC4)CC3)c2)OC1(C)C.Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.Nc1ncccc1-c1nc2ccc(Cl)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine?
The InChIKey is LKRUWSVRMYYFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O.C21H33BN2O3.C21H19ClN6/c37-33-30(6-2-17-39-33)34-41-32-12-11-31(40-35(32)44(34)28-9-7-26(8-10-28)36(38)15-3-16-36)25-4-1-5-29(24-25)42-18-13-27(14-19-42)43-20-22-45-23-21-43;1-20(2)21(3,4)27-22(26-20)17-6-5-7-19(16-17)23-10-8-18(9-11-23)24-12-14-25-15-13-24;22-17-9-8-16-20(27-17)28(19(26-16)15-3-1-12-25-18(15)23)14-6-4-13(5-7-14)21(24)10-2-11-21/h1-2,4-12,17,24,27H,3,13-16,18-23,38H2,(H2,37,39);5-7,16,18H,8-15H2,1-4H3;1,3-9,12H,2,10-11,24H2,(H2,23,25).
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine?
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine has a molecular weight of 1363.97 g/mol, XLogP of 11.71, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]morpholine is sourced from PubChem (CID 159379274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).