[(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide

C59H52N16 — CID 171625650

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

[(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide (PubChem CID 171625650) has the molecular formula C59H52N16 and a molecular weight of 985.18 g/mol. Its IUPAC name is [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide.

Molecular Properties

• Compound Name: [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide
• PubChem CID: 171625650
• Molecular Formula: C59H52N16
• Molecular Weight: 985.18 g/mol
• Exact Mass: 984.46
• IUPAC Name: [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide
• SMILES: N#CN[C@H]1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(-c6ccc(-c7nc8ccc(-c9ccccc9)nc8n7-c7ccc(CN8CC[C@H](NC#N)C8)cc7)c(N)n6)c5)nc43)cc2)C1
• InChI: InChI=1S/C59H52N16/c60-36-65-43-11-6-29-72(34-43)32-38-13-17-45(18-14-38)74-56(47-12-5-28-64-54(47)62)70-53-26-24-51(69-59(53)74)42-10-4-9-41(31-42)50-22-21-48(55(63)67-50)57-71-52-25-23-49(40-7-2-1-3-8-40)68-58(52)75(57)46-19-15-39(16-20-46)33-73-30-27-44(35-73)66-37-61/h1-5,7-10,12-26,28,31,43-44,65-66H,6,11,27,29-30,32-35H2,(H2,62,64)(H2,63,67)/t43-,44-/m0/s1
• InChIKey: WXHCPAJEXZLEAJ-CXNSMIOJSA-N
• XLogP: 9.12
• TPSA: 217.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.18
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
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 [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide?

The IUPAC name of [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide (CID 171625650) is [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide.

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

The canonical SMILES for [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide is N#CN[C@H]1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(-c6ccc(-c7nc8ccc(-c9ccccc9)nc8n7-c7ccc(CN8CC[C@H](NC#N)C8)cc7)c(N)n6)c5)nc43)cc2)C1.

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

The InChIKey is WXHCPAJEXZLEAJ-CXNSMIOJSA-N. The full InChI is InChI=1S/C59H52N16/c60-36-65-43-11-6-29-72(34-43)32-38-13-17-45(18-14-38)74-56(47-12-5-28-64-54(47)62)70-53-26-24-51(69-59(53)74)42-10-4-9-41(31-42)50-22-21-48(55(63)67-50)57-71-52-25-23-49(40-7-2-1-3-8-40)68-58(52)75(57)46-19-15-39(16-20-46)33-73-30-27-44(35-73)66-37-61/h1-5,7-10,12-26,28,31,43-44,65-66H,6,11,27,29-30,32-35H2,(H2,62,64)(H2,63,67)/t43-,44-/m0/s1.

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

[(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide has a molecular weight of 985.18 g/mol, XLogP of 9.12, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide is sourced from PubChem (CID 171625650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).