tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide

C83H98BClN14O10 — CID 157104994

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide
SMILESC.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NC(=O)C6CCOCC6)c5)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.CC1(C)OB(c2cccc(NC(=O)C3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C38H41N7O4.C26H27ClN6O2.C18H26BNO4.CH4/c1-37(2,3)49-36(47)44-38(18-6-19-38)26-10-12-28(13-11-26)45-33(29-9-5-20-40-32(29)39)43-31-15-14-30(42-34(31)45)25-7-4-8-27(23-25)41-35(46)24-16-21-48-22-17-24;1-25(2,3)35-24(34)32-26(13-5-14-26)16-7-9-17(10-8-16)33-22(18-6-4-15-29-21(18)28)30-19-11-12-20(27)31-23(19)33;1-17(2)18(3,4)24-19(23-17)14-6-5-7-15(12-14)20-16(21)13-8-10-22-11-9-13;/h4-5,7-15,20,23-24H,6,16-19,21-22H2,1-3H3,(H2,39,40)(H,41,46)(H,44,47);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);5-7,12-13H,8-11H2,1-4H3,(H,20,21);1H4
InChIKeyAGEUDQOIITWDQN-UHFFFAOYSA-N
MW1498.05 g/mol
LogP15.61
Rot. Bonds14

About tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide (PubChem CID 157104994) has the molecular formula C83H98BClN14O10 and a molecular weight of 1498.05 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide
PubChem CID157104994
Molecular FormulaC83H98BClN14O10
Molecular Weight1498.05 g/mol
Exact Mass1496.74
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide
SMILESC.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NC(=O)C6CCOCC6)c5)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.CC1(C)OB(c2cccc(NC(=O)C3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C38H41N7O4.C26H27ClN6O2.C18H26BNO4.CH4/c1-37(2,3)49-36(47)44-38(18-6-19-38)26-10-12-28(13-11-26)45-33(29-9-5-20-40-32(29)39)43-31-15-14-30(42-34(31)45)25-7-4-8-27(23-25)41-35(46)24-16-21-48-22-17-24;1-25(2,3)35-24(34)32-26(13-5-14-26)16-7-9-17(10-8-16)33-22(18-6-4-15-29-21(18)28)30-19-11-12-20(27)31-23(19)33;1-17(2)18(3,4)24-19(23-17)14-6-5-7-15(12-14)20-16(21)13-8-10-22-11-9-13;/h4-5,7-15,20,23-24H,6,16-19,21-22H2,1-3H3,(H2,39,40)(H,41,46)(H,44,47);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);5-7,12-13H,8-11H2,1-4H3,(H,20,21);1H4
InChIKeyAGEUDQOIITWDQN-UHFFFAOYSA-N
XLogP15.61
TPSA311.02 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001498.05
LogP ≤ 515.61
H-Bond Donors ≤ 56
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 tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide with MolForge

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Related Compounds

[1-[4-[2-(2-Amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
CID 71138823
tert-butyl (1-{4-[2-(2-aminopyridin-3-yl)-5-{3-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]phenyl}-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}cyclobutyl)carbamate
CID 71142507
N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-1,4-dioxane-2-carboxamide
CID 123331507
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(methylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;oxane-4-carbaldehyde
CID 144496999
N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2-hydroxy-2-methylpropanoyl)amino]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;hydrochloride
CID 157288533
Acetaldehyde;bis(tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate);5-chloro-7-methylimidazo[1,5-a]pyridine;methane;4-[1-(7-methylimidazo[1,5-a]pyridin-5-yl)piperidin-4-yl]aniline;4-piperidin-4-ylaniline;hydrochloride
CID 157394293
3-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid
CID 157723231
N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetamide;3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide
CID 157750128
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 157850228
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;(2R,6S)-2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 157914782
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;methyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]carbamate
CID 158009916
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine
CID 158083240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide (CID 157104994) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide is C.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NC(=O)C6CCOCC6)c5)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.CC1(C)OB(c2cccc(NC(=O)C3CCOCC3)c2)OC1(C)C.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide?
The InChIKey is AGEUDQOIITWDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O4.C26H27ClN6O2.C18H26BNO4.CH4/c1-37(2,3)49-36(47)44-38(18-6-19-38)26-10-12-28(13-11-26)45-33(29-9-5-20-40-32(29)39)43-31-15-14-30(42-34(31)45)25-7-4-8-27(23-25)41-35(46)24-16-21-48-22-17-24;1-25(2,3)35-24(34)32-26(13-5-14-26)16-7-9-17(10-8-16)33-22(18-6-4-15-29-21(18)28)30-19-11-12-20(27)31-23(19)33;1-17(2)18(3,4)24-19(23-17)14-6-5-7-15(12-14)20-16(21)13-8-10-22-11-9-13;/h4-5,7-15,20,23-24H,6,16-19,21-22H2,1-3H3,(H2,39,40)(H,41,46)(H,44,47);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);5-7,12-13H,8-11H2,1-4H3,(H,20,21);1H4.
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide has a molecular weight of 1498.05 g/mol, XLogP of 15.61, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane;N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 157104994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).