3-[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]piperidine-2,6-dione

C52H57FN12O4 — CID 171629344

About 3-[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]piperidine-2,6-dione

3-[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]piperidine-2,6-dione (PubChem CID 171629344) has the molecular formula C52H57FN12O4 and a molecular weight of 933.11 g/mol. Its IUPAC name is 3-[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]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[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]piperidine-2,6-dione
• PubChem CID: 171629344
• Molecular Formula: C52H57FN12O4
• Molecular Weight: 933.11 g/mol
• Exact Mass: 932.46
• IUPAC Name: 3-[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]piperidine-2,6-dione
• SMILES: Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CCCCN3CCN(Cc4ccc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C52H57FN12O4/c1-34-57-44-14-13-42(37-18-19-55-47(54)29-37)58-50(44)65(34)38-12-15-45(41(53)30-38)62-25-27-63(28-26-62)49(67)7-2-3-20-60-21-23-61(24-22-60)32-36-10-8-35(9-11-36)31-56-43-6-4-5-39-40(43)33-64(52(39)69)46-16-17-48(66)59-51(46)68/h4-6,8-15,18-19,29-30,46,56H,2-3,7,16-17,20-28,31-33H2,1H3,(H2,54,55)(H,59,66,68)
• InChIKey: LJWYCKSDAMVIPS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 178.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.11
LogP ≤ 5	5.52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[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]piperidine-2,6-dione?

The IUPAC name of 3-[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]piperidine-2,6-dione (CID 171629344) is 3-[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]piperidine-2,6-dione.

What is the SMILES notation for 3-[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]piperidine-2,6-dione?

The canonical SMILES for 3-[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]piperidine-2,6-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CCCCN3CCN(Cc4ccc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)c(F)c1.

What is the InChIKey of 3-[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]piperidine-2,6-dione?

The InChIKey is LJWYCKSDAMVIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57FN12O4/c1-34-57-44-14-13-42(37-18-19-55-47(54)29-37)58-50(44)65(34)38-12-15-45(41(53)30-38)62-25-27-63(28-26-62)49(67)7-2-3-20-60-21-23-61(24-22-60)32-36-10-8-35(9-11-36)31-56-43-6-4-5-39-40(43)33-64(52(39)69)46-16-17-48(66)59-51(46)68/h4-6,8-15,18-19,29-30,46,56H,2-3,7,16-17,20-28,31-33H2,1H3,(H2,54,55)(H,59,66,68).

What are the key properties of 3-[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]piperidine-2,6-dione?

3-[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]piperidine-2,6-dione has a molecular weight of 933.11 g/mol, XLogP of 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]piperidine-2,6-dione is sourced from PubChem (CID 171629344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).