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

C40H53ClN10O5S — CID 160677280

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

2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 160677280) has the molecular formula C40H53ClN10O5S and a molecular weight of 821.45 g/mol. Its IUPAC name is 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 160677280
• Molecular Formula: C40H53ClN10O5S
• Molecular Weight: 821.45 g/mol
• Exact Mass: 820.36
• IUPAC Name: 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• SMILES: Cn1ccc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C40H53ClN10O5S/c1-50-16-13-29(32(50)17-24-5-6-24)36-30(41)20-46-40(49-36)47-27-9-7-26(8-10-27)44-22-35(54)43-15-4-2-3-14-42-21-34(53)45-19-28-18-25-23-51(39(56)37(25)57-28)31-11-12-33(52)48-38(31)55/h13,16,18,20,24,26-27,31,42,44H,2-12,14-15,17,19,21-23H2,1H3,(H,43,54)(H,45,53)(H,46,47,49)(H,48,52,55)
• InChIKey: LJSOMWVKLPNQDB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 191.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.45
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	6
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-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (CID 160677280) is 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-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-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is Cn1ccc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.

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

The InChIKey is LJSOMWVKLPNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53ClN10O5S/c1-50-16-13-29(32(50)17-24-5-6-24)36-30(41)20-46-40(49-36)47-27-9-7-26(8-10-27)44-22-35(54)43-15-4-2-3-14-42-21-34(53)45-19-28-18-25-23-51(39(56)37(25)57-28)31-11-12-33(52)48-38(31)55/h13,16,18,20,24,26-27,31,42,44H,2-12,14-15,17,19,21-23H2,1H3,(H,43,54)(H,45,53)(H,46,47,49)(H,48,52,55).

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

2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide has a molecular weight of 821.45 g/mol, XLogP of 3.42, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 160677280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).