5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

C38H36F4N8O4 — CID 175906858

About 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (PubChem CID 175906858) has the molecular formula C38H36F4N8O4 and a molecular weight of 744.75 g/mol. Its IUPAC name is 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• PubChem CID: 175906858
• Molecular Formula: C38H36F4N8O4
• Molecular Weight: 744.75 g/mol
• Exact Mass: 744.28
• IUPAC Name: 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• SMILES: CN(Cc1ccc2c(c1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)cc2)CC1
• InChI: InChI=1S/C38H36F4N8O4/c1-48(21-23-7-12-27-31(32(23)39)36(54)50(35(27)53)29-13-14-30(51)46-34(29)52)25-15-17-49(18-16-25)26-10-8-24(9-11-26)45-37-44-20-28(38(40,41)42)33(47-37)43-19-22-5-3-2-4-6-22/h2-12,20,25,29H,13-19,21H2,1H3,(H,46,51,52)(H2,43,44,45,47)
• InChIKey: RPSKXPOUCLXZQN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 139.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.75
LogP ≤ 5	5.49
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 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (CID 175906858) is 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is CN(Cc1ccc2c(c1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)cc2)CC1.

What is the InChIKey of 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The InChIKey is RPSKXPOUCLXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F4N8O4/c1-48(21-23-7-12-27-31(32(23)39)36(54)50(35(27)53)29-13-14-30(51)46-34(29)52)25-15-17-49(18-16-25)26-10-8-24(9-11-26)45-37-44-20-28(38(40,41)42)33(47-37)43-19-22-5-3-2-4-6-22/h2-12,20,25,29H,13-19,21H2,1H3,(H,46,51,52)(H2,43,44,45,47).

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

5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione has a molecular weight of 744.75 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 175906858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).