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

C59H61N15O2 — CID 123171111

About 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

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 (PubChem CID 123171111) has the molecular formula C59H61N15O2 and a molecular weight of 1012.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123171111
• Molecular Formula: C59H61N15O2
• Molecular Weight: 1012.24 g/mol
• Exact Mass: 1011.51
• IUPAC Name: 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
• SMILES: CN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5NC5CCC5(N)c5ccc(-n6c(-c7cccnc7N)nc7ccc(N8CCOCC8)nc76)cc5)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C1
• InChI: InChI=1S/C59H61N15O2/c1-70(2)57(75)38-24-30-72(36-38)43-8-3-7-37(35-43)46-19-20-47-55(65-46)74(41-15-11-39(12-16-41)58(61)25-6-26-58)54(67-47)45-10-5-29-64-52(45)68-49-23-27-59(49,62)40-13-17-42(18-14-40)73-53(44-9-4-28-63-51(44)60)66-48-21-22-50(69-56(48)73)71-31-33-76-34-32-71/h3-5,7-22,28-29,35,38,49H,6,23-27,30-34,36,61-62H2,1-2H3,(H2,60,63)(H,64,68)
• InChIKey: DRHPWRMZEBQUNM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 213.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.24
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5NC5CCC5(N)c5ccc(-n6c(-c7cccnc7N)nc7ccc(N8CCOCC8)nc76)cc5)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C1.

What is the InChIKey of 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?

The InChIKey is DRHPWRMZEBQUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N15O2/c1-70(2)57(75)38-24-30-72(36-38)43-8-3-7-37(35-43)46-19-20-47-55(65-46)74(41-15-11-39(12-16-41)58(61)25-6-26-58)54(67-47)45-10-5-29-64-52(45)68-49-23-27-59(49,62)40-13-17-42(18-14-40)73-53(44-9-4-28-63-51(44)60)66-48-21-22-50(69-56(48)73)71-31-33-76-34-32-71/h3-5,7-22,28-29,35,38,49H,6,23-27,30-34,36,61-62H2,1-2H3,(H2,60,63)(H,64,68).

What are the key properties of 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?

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 has a molecular weight of 1012.24 g/mol, XLogP of 8.05, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123171111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).