N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide

C81H96BClN16O6 — CID 160743886

About N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide

N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide (PubChem CID 160743886) has the molecular formula C81H96BClN16O6 and a molecular weight of 1436.03 g/mol. Its IUPAC name is N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide
• PubChem CID: 160743886
• Molecular Formula: C81H96BClN16O6
• Molecular Weight: 1436.03 g/mol
• Exact Mass: 1434.75
• IUPAC Name: N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.CC(=O)N(C)C1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1
• InChI: InChI=1S/C35H38N8O.C26H27ClN6O2.C20H31BN2O3/c1-23(44)41(2)26-15-20-42(21-16-26)28-7-3-6-24(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-19-38-32(29)36)27-11-9-25(10-12-27)35(37)17-5-18-35;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;1-15(24)22(6)17-10-12-23(13-11-17)18-9-7-8-16(14-18)21-25-19(2,3)20(4,5)26-21/h3-4,6-14,19,22,26H,5,15-18,20-21,37H2,1-2H3,(H2,36,38);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);7-9,14,17H,10-13H2,1-6H3
• InChIKey: RVYCFBDQSSLFIF-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 269.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.03
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide (CID 160743886) is N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide is CC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.CC(=O)N(C)C1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.

What is the InChIKey of N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

The InChIKey is RVYCFBDQSSLFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O.C26H27ClN6O2.C20H31BN2O3/c1-23(44)41(2)26-15-20-42(21-16-26)28-7-3-6-24(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-19-38-32(29)36)27-11-9-25(10-12-27)35(37)17-5-18-35;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;1-15(24)22(6)17-10-12-23(13-11-17)18-9-7-8-16(14-18)21-25-19(2,3)20(4,5)26-21/h3-4,6-14,19,22,26H,5,15-18,20-21,37H2,1-2H3,(H2,36,38);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);7-9,14,17H,10-13H2,1-6H3.

What are the key properties of N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide has a molecular weight of 1436.03 g/mol, XLogP of 13.57, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 160743886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).