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

C39H52FN11O5S — CID 146319795

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

2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide (PubChem CID 146319795) has the molecular formula C39H52FN11O5S and a molecular weight of 805.98 g/mol. Its IUPAC name is 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
• PubChem CID: 146319795
• Molecular Formula: C39H52FN11O5S
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.39
• IUPAC Name: 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C39H52FN11O5S/c1-50-31(15-23-5-6-23)26(16-46-50)36-29(40)17-45-39(49-36)47-25-9-7-24(8-10-25)43-20-35(54)42-14-4-2-3-13-41-19-34(53)44-18-32-27-21-51(38(56)28(27)22-57-32)30-11-12-33(52)48-37(30)55/h16-17,22-25,30,41,43H,2-15,18-21H2,1H3,(H,42,54)(H,44,53)(H,45,47,49)(H,48,52,55)
• InChIKey: PYESKKPYANBVMS-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 204.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	2.30
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]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide?

The IUPAC name of 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide (CID 146319795) is 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-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]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide?

The canonical SMILES for 2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide is Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)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]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide?

The InChIKey is PYESKKPYANBVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52FN11O5S/c1-50-31(15-23-5-6-23)26(16-46-50)36-29(40)17-45-39(49-36)47-25-9-7-24(8-10-25)43-20-35(54)42-14-4-2-3-13-41-19-34(53)44-18-32-27-21-51(38(56)28(27)22-57-32)30-11-12-33(52)48-37(30)55/h16-17,22-25,30,41,43H,2-15,18-21H2,1H3,(H,42,54)(H,44,53)(H,45,47,49)(H,48,52,55).

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

2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide has a molecular weight of 805.98 g/mol, XLogP of 2.30, 19 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]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide is sourced from PubChem (CID 146319795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).