2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid

C87H129Cl2N17O27S2 — CID 159760391

About 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid (PubChem CID 159760391) has the molecular formula C87H129Cl2N17O27S2 and a molecular weight of 1980.12 g/mol. Its IUPAC name is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid
• PubChem CID: 159760391
• Molecular Formula: C87H129Cl2N17O27S2
• Molecular Weight: 1980.12 g/mol
• Exact Mass: 1977.81
• IUPAC Name: 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid
• SMILES: COCCOCCOCCOCC(=O)O.COCCOCCOCCOCC(=O)ON1C(=O)CCC1=O.COCCOOCCOOCCOCC(=O)N[C@H](CC(C)C)C(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](N)CC(C)C)CC2)n1
• InChI: InChI=1S/C37H53ClN8O10S.C28H37ClN8O3S.C13H21NO8.C9H18O6/c1-25(2)21-29(42-33(47)24-51-16-18-54-56-20-19-55-53-17-15-50-5)36(49)52-14-13-45-9-11-46(12-10-45)32-22-31(40-27(4)41-32)43-37-39-23-30(57-37)35(48)44-34-26(3)7-6-8-28(34)38;1-17(2)14-21(30)27(39)40-13-12-36-8-10-37(11-9-36)24-15-23(32-19(4)33-24)34-28-31-16-22(41-28)26(38)35-25-18(3)6-5-7-20(25)29;1-18-4-5-19-6-7-20-8-9-21-10-13(17)22-14-11(15)2-3-12(14)16;1-12-2-3-13-4-5-14-6-7-15-8-9(10)11/h6-8,22-23,25,29H,9-21,24H2,1-5H3,(H,42,47)(H,44,48)(H,39,40,41,43);5-7,15-17,21H,8-14,30H2,1-4H3,(H,35,38)(H,31,32,33,34);2-10H2,1H3;2-8H2,1H3,(H,10,11)/t29-;21-;;/m11../s1
• InChIKey: NEULESOOZSQQAN-PBDNPVMDSA-N
• XLogP: 7.25
• TPSA: 510.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 59
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.12
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid (CID 159760391) is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid is COCCOCCOCCOCC(=O)O.COCCOCCOCCOCC(=O)ON1C(=O)CCC1=O.COCCOOCCOOCCOCC(=O)N[C@H](CC(C)C)C(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](N)CC(C)C)CC2)n1.

What is the InChIKey of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid?

The InChIKey is NEULESOOZSQQAN-PBDNPVMDSA-N. The full InChI is InChI=1S/C37H53ClN8O10S.C28H37ClN8O3S.C13H21NO8.C9H18O6/c1-25(2)21-29(42-33(47)24-51-16-18-54-56-20-19-55-53-17-15-50-5)36(49)52-14-13-45-9-11-46(12-10-45)32-22-31(40-27(4)41-32)43-37-39-23-30(57-37)35(48)44-34-26(3)7-6-8-28(34)38;1-17(2)14-21(30)27(39)40-13-12-36-8-10-37(11-9-36)24-15-23(32-19(4)33-24)34-28-31-16-22(41-28)26(38)35-25-18(3)6-5-7-20(25)29;1-18-4-5-19-6-7-20-8-9-21-10-13(17)22-14-11(15)2-3-12(14)16;1-12-2-3-13-4-5-14-6-7-15-8-9(10)11/h6-8,22-23,25,29H,9-21,24H2,1-5H3,(H,42,47)(H,44,48)(H,39,40,41,43);5-7,15-17,21H,8-14,30H2,1-4H3,(H,35,38)(H,31,32,33,34);2-10H2,1H3;2-8H2,1H3,(H,10,11)/t29-;21-;;/m11../s1.

What are the key properties of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid?

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid has a molecular weight of 1980.12 g/mol, XLogP of 7.25, 59 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-amino-4-methylpentanoate;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2R)-2-[[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethoxy]acetyl]amino]-4-methylpentanoate;(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 159760391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).