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

C36H46ClN11O5S — CID 146319738

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

2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 146319738) has the molecular formula C36H46ClN11O5S and a molecular weight of 780.36 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 146319738
• Molecular Formula: C36H46ClN11O5S
• Molecular Weight: 780.36 g/mol
• Exact Mass: 779.31
• IUPAC Name: 2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C36H46ClN11O5S/c1-47-28(12-20-2-3-20)25(15-43-47)32-26(37)16-42-36(46-32)44-23-6-4-22(5-7-23)40-18-31(51)39-11-10-38-17-30(50)41-14-24-13-21-19-48(35(53)33(21)54-24)27-8-9-29(49)45-34(27)52/h13,15-16,20,22-23,27,38,40H,2-12,14,17-19H2,1H3,(H,39,51)(H,41,50)(H,42,44,46)(H,45,49,52)
• InChIKey: IWVSEWKEGFFKLT-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 204.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.36
LogP ≤ 5	1.64
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-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of 2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (CID 146319738) is 2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-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-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.

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

The InChIKey is IWVSEWKEGFFKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN11O5S/c1-47-28(12-20-2-3-20)25(15-43-47)32-26(37)16-42-36(46-32)44-23-6-4-22(5-7-23)40-18-31(51)39-11-10-38-17-30(50)41-14-24-13-21-19-48(35(53)33(21)54-24)27-8-9-29(49)45-34(27)52/h13,15-16,20,22-23,27,38,40H,2-12,14,17-19H2,1H3,(H,39,51)(H,41,50)(H,42,44,46)(H,45,49,52).

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

2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide has a molecular weight of 780.36 g/mol, XLogP of 1.64, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 146319738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).