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

C40H55FN10O7S — CID 146319800

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

2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 146319800) has the molecular formula C40H55FN10O7S and a molecular weight of 839.01 g/mol. Its IUPAC name is 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 146319800
• Molecular Formula: C40H55FN10O7S
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.40
• IUPAC Name: 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCOCCOCCOCCNCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C40H55FN10O7S/c1-50-33(18-25-2-3-25)30(21-46-50)36-31(41)22-45-40(49-36)47-28-6-4-27(5-7-28)44-23-35(53)43-11-13-57-15-17-58-16-14-56-12-10-42-20-29-19-26-24-51(39(55)37(26)59-29)32-8-9-34(52)48-38(32)54/h19,21-22,25,27-28,32,42,44H,2-18,20,23-24H2,1H3,(H,43,53)(H,45,47,49)(H,48,52,54)
• InChIKey: DFVJDOOLJXZGFP-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 202.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 146319800) is 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

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

The canonical SMILES for 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCOCCOCCOCCNCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.

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

The InChIKey is DFVJDOOLJXZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55FN10O7S/c1-50-33(18-25-2-3-25)30(21-46-50)36-31(41)22-45-40(49-36)47-28-6-4-27(5-7-28)44-23-35(53)43-11-13-57-15-17-58-16-14-56-12-10-42-20-29-19-26-24-51(39(55)37(26)59-29)32-8-9-34(52)48-38(32)54/h19,21-22,25,27-28,32,42,44H,2-18,20,23-24H2,1H3,(H,43,53)(H,45,47,49)(H,48,52,54).

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

2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 839.01 g/mol, XLogP of 2.06, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 146319800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).