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

C65H66N14O — CID 123720439

About 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

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 (PubChem CID 123720439) has the molecular formula C65H66N14O and a molecular weight of 1059.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123720439
• Molecular Formula: C65H66N14O
• Molecular Weight: 1059.34 g/mol
• Exact Mass: 1058.55
• IUPAC Name: 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
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCCCCC4)c3)nc2n1-c1ccc(C2(N)CCC2Nc2ncccc2-c2nc3ccc(-c4cccc(N5CCCOCC5)c4)nc3n2-c2ccc(C3(N)CCC3)cc2)cc1
• InChI: InChI=1S/C65H66N14O/c66-58-51(15-7-33-69-58)60-73-55-27-25-53(43-11-5-13-49(41-43)76-35-3-1-2-4-36-76)71-62(55)78(60)48-23-19-46(20-24-48)65(68)32-29-57(65)75-59-52(16-8-34-70-59)61-74-56-28-26-54(44-12-6-14-50(42-44)77-37-10-39-80-40-38-77)72-63(56)79(61)47-21-17-45(18-22-47)64(67)30-9-31-64/h5-8,11-28,33-34,41-42,57H,1-4,9-10,29-32,35-40,67-68H2,(H2,66,69)(H,70,75)
• InChIKey: YZZNEBLKYJSIIX-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 193.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.34
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCCCCC4)c3)nc2n1-c1ccc(C2(N)CCC2Nc2ncccc2-c2nc3ccc(-c4cccc(N5CCCOCC5)c4)nc3n2-c2ccc(C3(N)CCC3)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is YZZNEBLKYJSIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66N14O/c66-58-51(15-7-33-69-58)60-73-55-27-25-53(43-11-5-13-49(41-43)76-35-3-1-2-4-36-76)71-62(55)78(60)48-23-19-46(20-24-48)65(68)32-29-57(65)75-59-52(16-8-34-70-59)61-74-56-28-26-54(44-12-6-14-50(42-44)77-37-10-39-80-40-38-77)72-63(56)79(61)47-21-17-45(18-22-47)64(67)30-9-31-64/h5-8,11-28,33-34,41-42,57H,1-4,9-10,29-32,35-40,67-68H2,(H2,66,69)(H,70,75).

What are the key properties of 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?

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 has a molecular weight of 1059.34 g/mol, XLogP of 11.57, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123720439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).