[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate

C82H94BClN14O12 — CID 158693603

About [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate

[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate (PubChem CID 158693603) has the molecular formula C82H94BClN14O12 and a molecular weight of 1514.00 g/mol. Its IUPAC name is [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate
• PubChem CID: 158693603
• Molecular Formula: C82H94BClN14O12
• Molecular Weight: 1514.00 g/mol
• Exact Mass: 1512.70
• IUPAC Name: [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1.CC(=O)OC(C)(C)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1
• InChI: InChI=1S/C38H41N7O5.C26H27ClN6O2.C18H26BNO5/c1-23(46)49-37(5,6)34(47)41-26-11-7-10-24(22-26)29-17-18-30-33(42-29)45(32(43-30)28-12-8-21-40-31(28)39)27-15-13-25(14-16-27)38(19-9-20-38)44-35(48)50-36(2,3)4;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;1-12(21)23-16(2,3)15(22)20-14-10-8-9-13(11-14)19-24-17(4,5)18(6,7)25-19/h7-8,10-18,21-22H,9,19-20H2,1-6H3,(H2,39,40)(H,41,47)(H,44,48);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);8-11H,1-7H3,(H,20,22)
• InChIKey: IGQRYCJWKHBFPE-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 345.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.00
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate?

The IUPAC name of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate (CID 158693603) is [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate.

What is the SMILES notation for [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate?

The canonical SMILES for [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1.CC(=O)OC(C)(C)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.

What is the InChIKey of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate?

The InChIKey is IGQRYCJWKHBFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O5.C26H27ClN6O2.C18H26BNO5/c1-23(46)49-37(5,6)34(47)41-26-11-7-10-24(22-26)29-17-18-30-33(42-29)45(32(43-30)28-12-8-21-40-31(28)39)27-15-13-25(14-16-27)38(19-9-20-38)44-35(48)50-36(2,3)4;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;1-12(21)23-16(2,3)15(22)20-14-10-8-9-13(11-14)19-24-17(4,5)18(6,7)25-19/h7-8,10-18,21-22H,9,19-20H2,1-6H3,(H2,39,40)(H,41,47)(H,44,48);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);8-11H,1-7H3,(H,20,22).

What are the key properties of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate?

[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate has a molecular weight of 1514.00 g/mol, XLogP of 14.80, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;[2-methyl-1-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl] acetate is sourced from PubChem (CID 158693603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).