2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C53H61FN12O4 — CID 171629342

About 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 171629342) has the molecular formula C53H61FN12O4 and a molecular weight of 949.15 g/mol. Its IUPAC name is 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• PubChem CID: 171629342
• Molecular Formula: C53H61FN12O4
• Molecular Weight: 949.15 g/mol
• Exact Mass: 948.49
• IUPAC Name: 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• SMILES: CCCC(C(=O)NC=O)N1Cc2c(NCc3ccc(CN4CCN(CCCCC(=O)N5CCN(c6ccc(-n7c(C)nc8ccc(-c9ccnc(N)c9)nc87)cc6F)CC5)CC4)cc3)cccc2C1=O
• InChI: InChI=1S/C53H61FN12O4/c1-3-7-48(52(69)58-35-67)65-34-42-41(53(65)70)8-6-9-45(42)57-32-37-11-13-38(14-12-37)33-62-24-22-61(23-25-62)21-5-4-10-50(68)64-28-26-63(27-29-64)47-18-15-40(31-43(47)54)66-36(2)59-46-17-16-44(60-51(46)66)39-19-20-56-49(55)30-39/h6,8-9,11-20,30-31,35,48,57H,3-5,7,10,21-29,32-34H2,1-2H3,(H2,55,56)(H,58,67,69)
• InChIKey: ZUFCPJZNJMDVFY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 178.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.15
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 171629342) is 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1Cc2c(NCc3ccc(CN4CCN(CCCCC(=O)N5CCN(c6ccc(-n7c(C)nc8ccc(-c9ccnc(N)c9)nc87)cc6F)CC5)CC4)cc3)cccc2C1=O.

What is the InChIKey of 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The InChIKey is ZUFCPJZNJMDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61FN12O4/c1-3-7-48(52(69)58-35-67)65-34-42-41(53(65)70)8-6-9-45(42)57-32-37-11-13-38(14-12-37)33-62-24-22-61(23-25-62)21-5-4-10-50(68)64-28-26-63(27-29-64)47-18-15-40(31-43(47)54)66-36(2)59-46-17-16-44(60-51(46)66)39-19-20-56-49(55)30-39/h6,8-9,11-20,30-31,35,48,57H,3-5,7,10,21-29,32-34H2,1-2H3,(H2,55,56)(H,58,67,69).

What are the key properties of 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 949.15 g/mol, XLogP of 6.16, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[4-[[4-[5-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-5-oxopentyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 171629342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).