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

C74H84BClN16O6 — CID 158009916

IUPAC3-[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
SMILESCOC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.COC(=O)NC1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Nc1ncccc1-c1nc2ccc(Cl)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H36N8O2.C21H19ClN6.C19H29BN2O4/c1-44-33(43)38-24-14-19-41(20-15-24)26-6-2-5-22(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-37-30(27)35)25-10-8-23(9-11-25)34(36)16-4-17-34;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;1-18(2)19(3,4)26-20(25-18)14-7-6-8-16(13-14)22-11-9-15(10-12-22)21-17(23)24-5/h2-3,5-13,18,21,24H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43);1,3-9,12H,2,10-11,24H2,(H2,23,25);6-8,13,15H,9-12H2,1-5H3,(H,21,23)
InChIKeyFETHBOWYBFQYKQ-UHFFFAOYSA-N
MW1339.86 g/mol
LogP11.76
Rot. Bonds12

About 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

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 (PubChem CID 158009916) has the molecular formula C74H84BClN16O6 and a molecular weight of 1339.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158009916
Molecular FormulaC74H84BClN16O6
Molecular Weight1339.86 g/mol
Exact Mass1338.65
IUPAC Name3-[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
SMILESCOC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.COC(=O)NC1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Nc1ncccc1-c1nc2ccc(Cl)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H36N8O2.C21H19ClN6.C19H29BN2O4/c1-44-33(43)38-24-14-19-41(20-15-24)26-6-2-5-22(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-37-30(27)35)25-10-8-23(9-11-25)34(36)16-4-17-34;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;1-18(2)19(3,4)26-20(25-18)14-7-6-8-16(13-14)22-11-9-15(10-12-22)21-17(23)24-5/h2-3,5-13,18,21,24H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43);1,3-9,12H,2,10-11,24H2,(H2,23,25);6-8,13,15H,9-12H2,1-5H3,(H,21,23)
InChIKeyFETHBOWYBFQYKQ-UHFFFAOYSA-N
XLogP11.76
TPSA292.88 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.86
LogP ≤ 511.76
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 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 with MolForge

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Related Compounds

1-[3-[7-(2-Aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158655496
1-[3-(7-Chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 160107327
1-[3-[7-(2-Aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;methane;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162140520
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
tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 170088618
tert-butyl N-[1-[4-[5-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 170088735
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
CID 71142515
tert-butyl (1-(4-(2-(2-aminopyridin-3-yl)-5-chloro-3H-imidazo[4,5-b]pyridin-3-yl)phenyl)cyclobutyl)carbamate
CID 86675348
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
N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)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]cyclopropanecarboxamide
CID 123773239
tert-butyl (1-(4-(2-(2-aminopyridin-3-yl)-5-(3-(4-(N-methylacetamido)piperidin-1-yl)phenyl)-3H-imidazo[4,5-b]pyridin-3-yl)phenyl)cyclobutyl)carbamate
CID 131746459
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;trihydrochloride
CID 140635677

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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.COC(=O)NC1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)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;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?
The InChIKey is FETHBOWYBFQYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2.C21H19ClN6.C19H29BN2O4/c1-44-33(43)38-24-14-19-41(20-15-24)26-6-2-5-22(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-37-30(27)35)25-10-8-23(9-11-25)34(36)16-4-17-34;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;1-18(2)19(3,4)26-20(25-18)14-7-6-8-16(13-14)22-11-9-15(10-12-22)21-17(23)24-5/h2-3,5-13,18,21,24H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43);1,3-9,12H,2,10-11,24H2,(H2,23,25);6-8,13,15H,9-12H2,1-5H3,(H,21,23).
What are the key properties of 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?
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 has a molecular weight of 1339.86 g/mol, XLogP of 11.76, 12 rotatable bonds, 6 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;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 is sourced from PubChem (CID 158009916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).