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

C48H57N11O8S2 — CID 167541368

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

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 (PubChem CID 167541368) has the molecular formula C48H57N11O8S2 and a molecular weight of 980.19 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.

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
• PubChem CID: 167541368
• Molecular Formula: C48H57N11O8S2
• Molecular Weight: 980.19 g/mol
• Exact Mass: 979.38
• 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
• SMILES: 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.C22H25N5O3S/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;1-15-25-19(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/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31);2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,23,28)(H,24,25,26,27)/t19-;17-/m00/s1
• InChIKey: BFUHBJVPFOAHNI-LCYKAAMYSA-N
• XLogP: 7.36
• TPSA: 226.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.19
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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?

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 (CID 167541368) 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.

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?

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 is 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?

The InChIKey is BFUHBJVPFOAHNI-LCYKAAMYSA-N. The full InChI is InChI=1S/C26H32N6O5S.C22H25N5O3S/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;1-15-25-19(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/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31);2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,23,28)(H,24,25,26,27)/t19-;17-/m00/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?

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 has a molecular weight of 980.19 g/mol, XLogP of 7.36, 16 rotatable bonds, 4 hydrogen bond donors, and 18 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 is sourced from PubChem (CID 167541368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).