5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione

C37H35BrF3N9O4 — CID 175906780

About 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione

5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione (PubChem CID 175906780) has the molecular formula C37H35BrF3N9O4 and a molecular weight of 806.64 g/mol. Its IUPAC name is 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione
• PubChem CID: 175906780
• Molecular Formula: C37H35BrF3N9O4
• Molecular Weight: 806.64 g/mol
• Exact Mass: 805.19
• IUPAC Name: 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione
• SMILES: CN(Cc1cc2c(cc1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4)n3)cc2)CC1
• InChI: InChI=1S/C37H35BrF3N9O4/c1-48(20-22-15-26-27(16-29(22)38)35(54)50(34(26)53)30-8-9-31(51)46-33(30)52)24-10-13-49(14-11-24)25-6-4-23(5-7-25)45-36-44-19-28(37(39,40)41)32(47-36)43-18-21-3-2-12-42-17-21/h2-7,12,15-17,19,24,30H,8-11,13-14,18,20H2,1H3,(H,46,51,52)(H2,43,44,45,47)
• InChIKey: WRSZDINZKAVYHY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 152.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione?

The IUPAC name of 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione (CID 175906780) is 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione.

What is the SMILES notation for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione?

The canonical SMILES for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione is CN(Cc1cc2c(cc1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4)n3)cc2)CC1.

What is the InChIKey of 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione?

The InChIKey is WRSZDINZKAVYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BrF3N9O4/c1-48(20-22-15-26-27(16-29(22)38)35(54)50(34(26)53)30-8-9-31(51)46-33(30)52)24-10-13-49(14-11-24)25-6-4-23(5-7-25)45-36-44-19-28(37(39,40)41)32(47-36)43-18-21-3-2-12-42-17-21/h2-7,12,15-17,19,24,30H,8-11,13-14,18,20H2,1H3,(H,46,51,52)(H2,43,44,45,47).

What are the key properties of 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione?

5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione has a molecular weight of 806.64 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 175906780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).