3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H37F4N9O3 — CID 175906453

About 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175906453) has the molecular formula C37H37F4N9O3 and a molecular weight of 732.76 g/mol. Its IUPAC name is 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175906453
• Molecular Formula: C37H37F4N9O3
• Molecular Weight: 732.76 g/mol
• Exact Mass: 732.30
• IUPAC Name: 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]c1ncccc1CNc1nc(Nc2ccc(N3CCC(N(C)Cc4cc(F)c5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C37H37F4N9O3/c1-48(20-23-15-24-21-50(35(53)32(24)29(38)16-23)30-8-9-31(51)46-34(30)52)26-10-13-49(14-11-26)27-6-4-25(5-7-27)45-36-44-19-28(37(39,40)41)33(47-36)43-18-22-3-2-12-42-17-22/h2-7,12,15-17,19,26,30H,8-11,13-14,18,20-21H2,1H3,(H,46,51,52)(H2,43,44,45,47)/i17D
• InChIKey: JGMSTUHCMAGQRP-OKWSDYJOSA-N
• XLogP: 5.25
• TPSA: 135.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.76
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175906453) is 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]c1ncccc1CNc1nc(Nc2ccc(N3CCC(N(C)Cc4cc(F)c5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JGMSTUHCMAGQRP-OKWSDYJOSA-N. The full InChI is InChI=1S/C37H37F4N9O3/c1-48(20-23-15-24-21-50(35(53)32(24)29(38)16-23)30-8-9-31(51)46-34(30)52)26-10-13-49(14-11-26)27-6-4-25(5-7-27)45-36-44-19-28(37(39,40)41)33(47-36)43-18-22-3-2-12-42-17-22/h2-7,12,15-17,19,26,30H,8-11,13-14,18,20-21H2,1H3,(H,46,51,52)(H2,43,44,45,47)/i17D.

What are the key properties of 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 732.76 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[[1-[4-[[4-[(2-deuterio-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175906453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).