benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate

C47H59FN10O6S — CID 175690225

About benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate (PubChem CID 175690225) has the molecular formula C47H59FN10O6S and a molecular weight of 911.12 g/mol. Its IUPAC name is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate
• PubChem CID: 175690225
• Molecular Formula: C47H59FN10O6S
• Molecular Weight: 911.12 g/mol
• Exact Mass: 910.43
• IUPAC Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C47H59FN10O6S/c1-56-39(23-30-13-14-30)36(26-52-56)41-37(48)27-50-45(55-41)53-33-15-17-34(18-16-33)57(47(63)64-29-31-11-7-6-8-12-31)22-10-5-3-2-4-9-21-49-46(62)51-25-35-24-32-28-58(44(61)42(32)65-35)38-19-20-40(59)54-43(38)60/h6-8,11-12,24,26-27,30,33-34,38H,2-5,9-10,13-23,25,28-29H2,1H3,(H2,49,51,62)(H,50,53,55)(H,54,59,60)
• InChIKey: TYYIFNKRVYWTHL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 192.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.12
LogP ≤ 5	6.99
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-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate?

The IUPAC name of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate (CID 175690225) is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate?

The canonical SMILES for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCCNC(=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-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate?

The InChIKey is TYYIFNKRVYWTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59FN10O6S/c1-56-39(23-30-13-14-30)36(26-52-56)41-37(48)27-50-45(55-41)53-33-15-17-34(18-16-33)57(47(63)64-29-31-11-7-6-8-12-31)22-10-5-3-2-4-9-21-49-46(62)51-25-35-24-32-28-58(44(61)42(32)65-35)38-19-20-40(59)54-43(38)60/h6-8,11-12,24,26-27,30,33-34,38H,2-5,9-10,13-23,25,28-29H2,1H3,(H2,49,51,62)(H,50,53,55)(H,54,59,60).

What are the key properties of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate?

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate has a molecular weight of 911.12 g/mol, XLogP of 6.99, 20 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-[8-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]octyl]carbamate is sourced from PubChem (CID 175690225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).