3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H55FN12O4 — CID 171629622

About 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171629622) has the molecular formula C51H55FN12O4 and a molecular weight of 919.08 g/mol. Its IUPAC name is 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171629622
• Molecular Formula: C51H55FN12O4
• Molecular Weight: 919.08 g/mol
• Exact Mass: 918.45
• IUPAC Name: 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]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)CCCN3CCN(Cc4ccc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C51H55FN12O4/c1-33-56-43-13-12-41(36-17-18-54-46(53)28-36)57-49(43)64(33)37-11-14-44(40(52)29-37)61-24-26-62(27-25-61)48(66)6-3-19-59-20-22-60(23-21-59)31-35-9-7-34(8-10-35)30-55-42-5-2-4-38-39(42)32-63(51(38)68)45-15-16-47(65)58-50(45)67/h2,4-5,7-14,17-18,28-29,45,55H,3,6,15-16,19-27,30-32H2,1H3,(H2,53,54)(H,58,65,67)
• InChIKey: UKPBROJQOSYTJD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 178.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.08
LogP ≤ 5	5.13
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171629622) is 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]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-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]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)CCCN3CCN(Cc4ccc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)c(F)c1.

What is the InChIKey of 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UKPBROJQOSYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55FN12O4/c1-33-56-43-13-12-41(36-17-18-54-46(53)28-36)57-49(43)64(33)37-11-14-44(40(52)29-37)61-24-26-62(27-25-61)48(66)6-3-19-59-20-22-60(23-21-59)31-35-9-7-34(8-10-35)30-55-42-5-2-4-38-39(42)32-63(51(38)68)45-15-16-47(65)58-50(45)67/h2,4-5,7-14,17-18,28-29,45,55H,3,6,15-16,19-27,30-32H2,1H3,(H2,53,54)(H,58,65,67).

What are the key properties of 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 919.08 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[4-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171629622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).