3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C38H33FN8O5 — CID 171637268

About 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637268) has the molecular formula C38H33FN8O5 and a molecular weight of 700.73 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637268
• Molecular Formula: C38H33FN8O5
• Molecular Weight: 700.73 g/mol
• Exact Mass: 700.26
• IUPAC Name: 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OC[C@H]5CN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CCO5)cn4)c3)n2)c1
• InChI: InChI=1S/C38H33FN8O5/c39-31-17-28(43-33-8-11-35(48)44-38(33)50)7-10-34(31)46-13-14-51-30(22-46)23-52-29-19-41-37(42-20-29)27-6-2-4-25(16-27)21-47-36(49)12-9-32(45-47)26-5-1-3-24(15-26)18-40/h1-7,9-10,12,15-17,19-20,30,33,43H,8,11,13-14,21-23H2,(H,44,48,50)/t30-,33?/m1/s1
• InChIKey: AIKMCKPVPBOTBE-UEACTRMWSA-N
• XLogP: 3.93
• TPSA: 164.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637268) is 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OC[C@H]5CN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CCO5)cn4)c3)n2)c1.

What is the InChIKey of 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The InChIKey is AIKMCKPVPBOTBE-UEACTRMWSA-N. The full InChI is InChI=1S/C38H33FN8O5/c39-31-17-28(43-33-8-11-35(48)44-38(33)50)7-10-34(31)46-13-14-51-30(22-46)23-52-29-19-41-37(42-20-29)27-6-2-4-25(16-27)21-47-36(49)12-9-32(45-47)26-5-1-3-24(15-26)18-40/h1-7,9-10,12,15-17,19-20,30,33,43H,8,11,13-14,21-23H2,(H,44,48,50)/t30-,33?/m1/s1.

What are the key properties of 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 700.73 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[(2R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]morpholin-2-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).