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-3-methylbutanoate;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]-3-methylbutanoate

C63H86Cl2N16O13S2 — CID 159221777

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-3-methylbutanoate;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]-3-methylbutanoate

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-3-methylbutanoate;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]-3-methylbutanoate (PubChem CID 159221777) has the molecular formula C63H86Cl2N16O13S2 and a molecular weight of 1410.52 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-3-methylbutanoate;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]-3-methylbutanoate.

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-3-methylbutanoate;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]-3-methylbutanoate
• PubChem CID: 159221777
• Molecular Formula: C63H86Cl2N16O13S2
• Molecular Weight: 1410.52 g/mol
• Exact Mass: 1408.54
• 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-3-methylbutanoate;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]-3-methylbutanoate
• SMILES: COCCOOCCOOCCOCC(=O)N[C@@H](C(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)C(C)C.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](N)C(C)C)CC2)n1
• InChI: InChI=1S/C36H51ClN8O10S.C27H35ClN8O3S/c1-24(2)32(42-31(46)23-50-16-18-53-55-20-19-54-52-17-15-49-5)35(48)51-14-13-44-9-11-45(12-10-44)30-21-29(39-26(4)40-30)41-36-38-22-28(56-36)34(47)43-33-25(3)7-6-8-27(33)37;1-16(2)23(29)26(38)39-13-12-35-8-10-36(11-9-35)22-14-21(31-18(4)32-22)33-27-30-15-20(40-27)25(37)34-24-17(3)6-5-7-19(24)28/h6-8,21-22,24,32H,9-20,23H2,1-5H3,(H,42,46)(H,43,47)(H,38,39,40,41);5-7,14-16,23H,8-13,29H2,1-4H3,(H,34,37)(H,30,31,32,33)/t32-;23-/m11/s1
• InChIKey: KRTYTVDAFRADHA-BLNQIBGYSA-N
• XLogP: 7.41
• TPSA: 335.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.52
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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'}

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-3-methylbutanoate;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]-3-methylbutanoate?

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-3-methylbutanoate;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]-3-methylbutanoate (CID 159221777) 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-3-methylbutanoate;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]-3-methylbutanoate.

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-3-methylbutanoate;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]-3-methylbutanoate?

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-3-methylbutanoate;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]-3-methylbutanoate is COCCOOCCOOCCOCC(=O)N[C@@H](C(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)C(C)C.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](N)C(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-3-methylbutanoate;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]-3-methylbutanoate?

The InChIKey is KRTYTVDAFRADHA-BLNQIBGYSA-N. The full InChI is InChI=1S/C36H51ClN8O10S.C27H35ClN8O3S/c1-24(2)32(42-31(46)23-50-16-18-53-55-20-19-54-52-17-15-49-5)35(48)51-14-13-44-9-11-45(12-10-44)30-21-29(39-26(4)40-30)41-36-38-22-28(56-36)34(47)43-33-25(3)7-6-8-27(33)37;1-16(2)23(29)26(38)39-13-12-35-8-10-36(11-9-35)22-14-21(31-18(4)32-22)33-27-30-15-20(40-27)25(37)34-24-17(3)6-5-7-19(24)28/h6-8,21-22,24,32H,9-20,23H2,1-5H3,(H,42,46)(H,43,47)(H,38,39,40,41);5-7,14-16,23H,8-13,29H2,1-4H3,(H,34,37)(H,30,31,32,33)/t32-;23-/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-3-methylbutanoate;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]-3-methylbutanoate?

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-3-methylbutanoate;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]-3-methylbutanoate has a molecular weight of 1410.52 g/mol, XLogP of 7.41, 34 rotatable bonds, 6 hydrogen bond donors, and 28 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-3-methylbutanoate;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]-3-methylbutanoate is sourced from PubChem (CID 159221777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).