2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

C39H53ClN10O4S — CID 146319740

About 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 146319740) has the molecular formula C39H53ClN10O4S and a molecular weight of 793.44 g/mol. Its IUPAC name is 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 146319740
• Molecular Formula: C39H53ClN10O4S
• Molecular Weight: 793.44 g/mol
• Exact Mass: 792.37
• IUPAC Name: 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C39H53ClN10O4S/c1-49-32(17-24-7-8-24)29(20-45-49)35-30(40)21-44-39(48-35)46-27-11-9-26(10-12-27)42-16-6-4-2-3-5-15-41-22-34(52)43-19-28-18-25-23-50(38(54)36(25)55-28)31-13-14-33(51)47-37(31)53/h18,20-21,24,26-27,31,41-42H,2-17,19,22-23H2,1H3,(H,43,52)(H,44,46,48)(H,47,51,53)
• InChIKey: OHRMILNIANPKMQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 175.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.44
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
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 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (CID 146319740) is 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-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-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is Cn1ncc(-c2nc(NC3CCC(NCCCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The InChIKey is OHRMILNIANPKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53ClN10O4S/c1-49-32(17-24-7-8-24)29(20-45-49)35-30(40)21-44-39(48-35)46-27-11-9-26(10-12-27)42-16-6-4-2-3-5-15-41-22-34(52)43-19-28-18-25-23-50(38(54)36(25)55-28)31-13-14-33(51)47-37(31)53/h18,20-21,24,26-27,31,41-42H,2-17,19,22-23H2,1H3,(H,43,52)(H,44,46,48)(H,47,51,53).

What are the key properties of 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide has a molecular weight of 793.44 g/mol, XLogP of 4.47, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 146319740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).