tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride

C75H86ClN17O13S3 — CID 167568295

About tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride

tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride (PubChem CID 167568295) has the molecular formula C75H86ClN17O13S3 and a molecular weight of 1565.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride
• PubChem CID: 167568295
• Molecular Formula: C75H86ClN17O13S3
• Molecular Weight: 1565.27 g/mol
• Exact Mass: 1563.54
• IUPAC Name: tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCOC[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCOC2)n1
• InChI: InChI=1S/C26H32N6O5S.C24H26N6O4S.C22H25N5O3S.C3H3ClO/c1-17-29-21(31-24-28-15-20(38-24)18-8-6-5-7-9-18)14-22(30-17)36-12-10-27-23(33)19-16-35-13-11-32(19)25(34)37-26(2,3)4;1-3-22(31)30-10-12-33-15-18(30)23(32)25-9-11-34-21-13-20(27-16(2)28-21)29-24-26-14-19(35-24)17-7-5-4-6-8-17;1-15-25-19(27-22-24-13-18(31-22)16-6-3-2-4-7-16)12-20(26-15)30-11-9-23-21(28)17-8-5-10-29-14-17;1-2-3(4)5/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31);3-8,13-14,18H,1,9-12,15H2,2H3,(H,25,32)(H,26,27,28,29);2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,23,28)(H,24,25,26,27);2H,1H2/t19-;18-;17-;/m000./s1
• InChIKey: FOJWFOJLTOJYCI-IERFCQEISA-N
• XLogP: 10.86
• TPSA: 361.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.27
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

The IUPAC name of tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride (CID 167568295) is tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCOC[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCOC2)n1.

What is the InChIKey of tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

The InChIKey is FOJWFOJLTOJYCI-IERFCQEISA-N. The full InChI is InChI=1S/C26H32N6O5S.C24H26N6O4S.C22H25N5O3S.C3H3ClO/c1-17-29-21(31-24-28-15-20(38-24)18-8-6-5-7-9-18)14-22(30-17)36-12-10-27-23(33)19-16-35-13-11-32(19)25(34)37-26(2,3)4;1-3-22(31)30-10-12-33-15-18(30)23(32)25-9-11-34-21-13-20(27-16(2)28-21)29-24-26-14-19(35-24)17-7-5-4-6-8-17;1-15-25-19(27-22-24-13-18(31-22)16-6-3-2-4-7-16)12-20(26-15)30-11-9-23-21(28)17-8-5-10-29-14-17;1-2-3(4)5/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31);3-8,13-14,18H,1,9-12,15H2,2H3,(H,25,32)(H,26,27,28,29);2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,23,28)(H,24,25,26,27);2H,1H2/t19-;18-;17-;/m000./s1.

What are the key properties of tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride has a molecular weight of 1565.27 g/mol, XLogP of 10.86, 26 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride is sourced from PubChem (CID 167568295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).