4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H50FN13O5 — CID 171629388

About 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171629388) has the molecular formula C48H50FN13O5 and a molecular weight of 908.01 g/mol. Its IUPAC name is 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171629388
• Molecular Formula: C48H50FN13O5
• Molecular Weight: 908.01 g/mol
• Exact Mass: 907.40
• IUPAC Name: 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CCCN3CCC(n4cc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cn4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C48H50FN13O5/c1-29-54-38-9-8-36(31-13-16-51-41(50)24-31)55-45(38)61(29)33-7-10-39(35(49)25-33)58-20-22-59(23-21-58)43(64)6-3-17-57-18-14-32(15-19-57)60-28-30(27-53-60)26-52-37-5-2-4-34-44(37)48(67)62(47(34)66)40-11-12-42(63)56-46(40)65/h2,4-5,7-10,13,16,24-25,27-28,32,40,52H,3,6,11-12,14-15,17-23,26H2,1H3,(H2,50,51)(H,56,63,65)
• InChIKey: MDDOEVLVBHXNMF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 209.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.01
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171629388) is 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CCCN3CCC(n4cc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cn4)CC3)CC2)c(F)c1.

What is the InChIKey of 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MDDOEVLVBHXNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50FN13O5/c1-29-54-38-9-8-36(31-13-16-51-41(50)24-31)55-45(38)61(29)33-7-10-39(35(49)25-33)58-20-22-59(23-21-58)43(64)6-3-17-57-18-14-32(15-19-57)60-28-30(27-53-60)26-52-37-5-2-4-34-44(37)48(67)62(47(34)66)40-11-12-42(63)56-46(40)65/h2,4-5,7-10,13,16,24-25,27-28,32,40,52H,3,6,11-12,14-15,17-23,26H2,1H3,(H2,50,51)(H,56,63,65).

What are the key properties of 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 908.01 g/mol, XLogP of 4.49, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-[4-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171629388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).