2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

C40H54FN11O5S — CID 146319775

About 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 146319775) has the molecular formula C40H54FN11O5S and a molecular weight of 820.01 g/mol. Its IUPAC name is 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 146319775
• Molecular Formula: C40H54FN11O5S
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.40
• IUPAC Name: 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(CNCC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C40H54FN11O5S/c1-51-32(15-24-5-6-24)29(19-47-51)36-30(41)20-46-40(50-36)48-27-9-7-25(8-10-27)17-43-22-34(54)44-14-4-2-3-13-42-21-35(55)45-18-28-16-26-23-52(39(57)37(26)58-28)31-11-12-33(53)49-38(31)56/h16,19-20,24-25,27,31,42-43H,2-15,17-18,21-23H2,1H3,(H,44,54)(H,45,55)(H,46,48,50)(H,49,53,56)
• InChIKey: FZDVSXARDAMPJY-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 204.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (CID 146319775) is 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is Cn1ncc(-c2nc(NC3CCC(CNCC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The InChIKey is FZDVSXARDAMPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54FN11O5S/c1-51-32(15-24-5-6-24)29(19-47-51)36-30(41)20-46-40(50-36)48-27-9-7-25(8-10-27)17-43-22-34(54)44-14-4-2-3-13-42-21-35(55)45-18-28-16-26-23-52(39(57)37(26)58-28)31-11-12-33(53)49-38(31)56/h16,19-20,24-25,27,31,42-43H,2-15,17-18,21-23H2,1H3,(H,44,54)(H,45,55)(H,46,48,50)(H,49,53,56).

What are the key properties of 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide has a molecular weight of 820.01 g/mol, XLogP of 2.54, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]methylamino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 146319775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).