4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H54F2N14O7 — CID 177044334

About 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177044334) has the molecular formula C43H54F2N14O7 and a molecular weight of 916.99 g/mol. Its IUPAC name is 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177044334
• Molecular Formula: C43H54F2N14O7
• Molecular Weight: 916.99 g/mol
• Exact Mass: 916.43
• IUPAC Name: 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC(=O)N4CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C43H54F2N14O7/c44-36(45)35-28(26-48-41(46)50-35)37-51-42(53-43(52-37)58-22-24-66-25-23-58)57-20-18-56(19-21-57)33(62)11-10-32(61)55-16-14-54(15-17-55)13-4-2-1-3-12-47-29-7-5-6-27-34(29)40(65)59(39(27)64)30-8-9-31(60)49-38(30)63/h5-7,26,30,36,47H,1-4,8-25H2,(H2,46,48,50)(H,49,60,63)
• InChIKey: UXSPAUJIWUJDHB-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 245.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.99
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177044334) is 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC(=O)N4CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)n2)c(C(F)F)n1.

What is the InChIKey of 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is UXSPAUJIWUJDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F2N14O7/c44-36(45)35-28(26-48-41(46)50-35)37-51-42(53-43(52-37)58-22-24-66-25-23-58)57-20-18-56(19-21-57)33(62)11-10-32(61)55-16-14-54(15-17-55)13-4-2-1-3-12-47-29-7-5-6-27-34(29)40(65)59(39(27)64)30-8-9-31(60)49-38(30)63/h5-7,26,30,36,47H,1-4,8-25H2,(H2,46,48,50)(H,49,60,63).

What are the key properties of 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 916.99 g/mol, XLogP of 1.33, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177044334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).