4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide

C43H55F2N13O7 — CID 177044211

About 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide

4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide (PubChem CID 177044211) has the molecular formula C43H55F2N13O7 and a molecular weight of 903.99 g/mol. Its IUPAC name is 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide
• PubChem CID: 177044211
• Molecular Formula: C43H55F2N13O7
• Molecular Weight: 903.99 g/mol
• Exact Mass: 903.43
• IUPAC Name: 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC(=O)NCCCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C43H55F2N13O7/c44-36(45)35-28(26-49-41(46)51-35)37-52-42(54-43(53-37)57-22-24-65-25-23-57)56-20-18-55(19-21-56)33(61)15-14-31(59)48-17-8-6-4-2-1-3-5-7-16-47-29-11-9-10-27-34(29)40(64)58(39(27)63)30-12-13-32(60)50-38(30)62/h9-11,26,30,36,47H,1-8,12-25H2,(H,48,59)(H2,46,49,51)(H,50,60,62)
• InChIKey: FBHCDBTXICKTHB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 251.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.99
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide?

The IUPAC name of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide (CID 177044211) is 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide.

What is the SMILES notation for 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide?

The canonical SMILES for 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC(=O)NCCCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)c(C(F)F)n1.

What is the InChIKey of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide?

The InChIKey is FBHCDBTXICKTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F2N13O7/c44-36(45)35-28(26-49-41(46)51-35)37-52-42(54-43(53-37)57-22-24-65-25-23-57)56-20-18-55(19-21-56)33(61)15-14-31(59)48-17-8-6-4-2-1-3-5-7-16-47-29-11-9-10-27-34(29)40(64)58(39(27)63)30-12-13-32(60)50-38(30)62/h9-11,26,30,36,47H,1-8,12-25H2,(H,48,59)(H2,46,49,51)(H,50,60,62).

What are the key properties of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide?

4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide has a molecular weight of 903.99 g/mol, XLogP of 2.86, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]-4-oxobutanamide is sourced from PubChem (CID 177044211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).