4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide

C46H61F2N13O7 — CID 177044239

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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide (PubChem CID 177044239) has the molecular formula C46H61F2N13O7 and a molecular weight of 946.07 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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide
• PubChem CID: 177044239
• Molecular Formula: C46H61F2N13O7
• Molecular Weight: 946.07 g/mol
• Exact Mass: 945.48
• 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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide
• SMILES: CC(C)(CCCCCNC(=O)CCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1)CC(C)(C)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C46H61F2N13O7/c1-45(2,26-46(3,4)27-52-30-10-8-9-28-35(30)41(67)61(40(28)66)31-11-12-33(63)53-39(31)65)15-6-5-7-16-50-32(62)13-14-34(64)58-17-19-59(20-18-58)43-55-38(29-25-51-42(49)54-36(29)37(47)48)56-44(57-43)60-21-23-68-24-22-60/h8-10,25,31,37,52H,5-7,11-24,26-27H2,1-4H3,(H,50,62)(H2,49,51,54)(H,53,63,65)
• InChIKey: XEMBUBQQUUJPAD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 251.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.07
LogP ≤ 5	3.75
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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide (CID 177044239) 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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide is CC(C)(CCCCCNC(=O)CCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1)CC(C)(C)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide?

The InChIKey is XEMBUBQQUUJPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61F2N13O7/c1-45(2,26-46(3,4)27-52-30-10-8-9-28-35(30)41(67)61(40(28)66)31-11-12-33(63)53-39(31)65)15-6-5-7-16-50-32(62)13-14-34(64)58-17-19-59(20-18-58)43-55-38(29-25-51-42(49)54-36(29)37(47)48)56-44(57-43)60-21-23-68-24-22-60/h8-10,25,31,37,52H,5-7,11-24,26-27H2,1-4H3,(H,50,62)(H2,49,51,54)(H,53,63,65).

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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide has a molecular weight of 946.07 g/mol, XLogP of 3.75, 19 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-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6,6,8,8-tetramethylnonyl]-4-oxobutanamide is sourced from PubChem (CID 177044239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).