benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate

C45H55FN10O6S — CID 175690278

About benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate (PubChem CID 175690278) has the molecular formula C45H55FN10O6S and a molecular weight of 883.06 g/mol. Its IUPAC name is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate
• PubChem CID: 175690278
• Molecular Formula: C45H55FN10O6S
• Molecular Weight: 883.06 g/mol
• Exact Mass: 882.40
• IUPAC Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C45H55FN10O6S/c1-54-37(21-28-11-12-28)34(24-50-54)39-35(46)25-48-43(53-39)51-31-13-15-32(16-14-31)55(45(61)62-27-29-9-5-4-6-10-29)20-8-3-2-7-19-47-44(60)49-23-33-22-30-26-56(42(59)40(30)63-33)36-17-18-38(57)52-41(36)58/h4-6,9-10,22,24-25,28,31-32,36H,2-3,7-8,11-21,23,26-27H2,1H3,(H2,47,49,60)(H,48,51,53)(H,52,57,58)
• InChIKey: XNMMHOKHOJJKGI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 192.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.06
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate?

The IUPAC name of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate (CID 175690278) is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate?

The canonical SMILES for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate?

The InChIKey is XNMMHOKHOJJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN10O6S/c1-54-37(21-28-11-12-28)34(24-50-54)39-35(46)25-48-43(53-39)51-31-13-15-32(16-14-31)55(45(61)62-27-29-9-5-4-6-10-29)20-8-3-2-7-19-47-44(60)49-23-33-22-30-26-56(42(59)40(30)63-33)36-17-18-38(57)52-41(36)58/h4-6,9-10,22,24-25,28,31-32,36H,2-3,7-8,11-21,23,26-27H2,1H3,(H2,47,49,60)(H,48,51,53)(H,52,57,58).

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

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate has a molecular weight of 883.06 g/mol, XLogP of 6.21, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamate is sourced from PubChem (CID 175690278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).