[1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide

C61H56N16 — CID 171625772

About [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide

[1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide (PubChem CID 171625772) has the molecular formula C61H56N16 and a molecular weight of 1013.23 g/mol. Its IUPAC name is [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide.

Molecular Properties

• Compound Name: [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
• PubChem CID: 171625772
• Molecular Formula: C61H56N16
• Molecular Weight: 1013.23 g/mol
• Exact Mass: 1012.49
• IUPAC Name: [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
• SMILES: C[C@H]1CN(Cc2ccc(-n3c(-c4ccc(-c5cccc(-c6ccc7nc(-c8cccnc8N)n(-c8ccc(CN9CCCCC(NC#N)C9)cc8)c7n6)c5)nc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCN1C#N
• InChI: InChI=1S/C61H56N16/c1-40-34-74(31-32-75(40)39-63)36-42-17-21-48(22-18-42)77-59(72-54-27-25-51(69-60(54)77)43-9-3-2-4-10-43)50-23-24-52(68-57(50)65)44-11-7-12-45(33-44)53-26-28-55-61(70-53)76(58(71-55)49-14-8-29-66-56(49)64)47-19-15-41(16-20-47)35-73-30-6-5-13-46(37-73)67-38-62/h2-4,7-12,14-29,33,40,46,67H,5-6,13,30-32,34-37H2,1H3,(H2,64,66)(H2,65,68)/t40-,46?/m0/s1
• InChIKey: JYGQREAFYFIOEU-XAGJFHQESA-N
• XLogP: 9.86
• TPSA: 208.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.23
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?

The IUPAC name of [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide (CID 171625772) is [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide.

What is the SMILES notation for [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?

The canonical SMILES for [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide is C[C@H]1CN(Cc2ccc(-n3c(-c4ccc(-c5cccc(-c6ccc7nc(-c8cccnc8N)n(-c8ccc(CN9CCCCC(NC#N)C9)cc8)c7n6)c5)nc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCN1C#N.

What is the InChIKey of [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?

The InChIKey is JYGQREAFYFIOEU-XAGJFHQESA-N. The full InChI is InChI=1S/C61H56N16/c1-40-34-74(31-32-75(40)39-63)36-42-17-21-48(22-18-42)77-59(72-54-27-25-51(69-60(54)77)43-9-3-2-4-10-43)50-23-24-52(68-57(50)65)44-11-7-12-45(33-44)53-26-28-55-61(70-53)76(58(71-55)49-14-8-29-66-56(49)64)47-19-15-41(16-20-47)35-73-30-6-5-13-46(37-73)67-38-62/h2-4,7-12,14-29,33,40,46,67H,5-6,13,30-32,34-37H2,1H3,(H2,64,66)(H2,65,68)/t40-,46?/m0/s1.

What are the key properties of [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?

[1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide has a molecular weight of 1013.23 g/mol, XLogP of 9.86, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide is sourced from PubChem (CID 171625772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).