tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide

C51H67N13O6S2 — CID 167645514

About tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide

tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide (PubChem CID 167645514) has the molecular formula C51H67N13O6S2 and a molecular weight of 1022.32 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide
• PubChem CID: 167645514
• Molecular Formula: C51H67N13O6S2
• Molecular Weight: 1022.32 g/mol
• Exact Mass: 1021.48
• IUPAC Name: tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide
• SMILES: C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCN(C)C2)n1
• InChI: InChI=1S/C27H35N7O4S.C23H28N6O2S.CH4/c1-18-30-22(32-25-29-16-21(39-25)19-9-7-6-8-10-19)15-23(31-18)37-14-11-28-24(35)20-17-33(5)12-13-34(20)26(36)38-27(2,3)4;1-16-26-20(28-23-25-14-19(32-23)17-7-4-3-5-8-17)13-21(27-16)31-12-10-24-22(30)18-9-6-11-29(2)15-18;/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32);3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3,(H,24,30)(H,25,26,27,28);1H4/t20-;18-;/m00./s1
• InChIKey: PUUVHHBMFVHYJW-KVURUTEVSA-N
• XLogP: 7.82
• TPSA: 214.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.32
LogP ≤ 5	7.82
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 (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide?

The IUPAC name of tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide (CID 167645514) is tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide.

What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide?

The canonical SMILES for tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide is C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCN(C)C2)n1.

What is the InChIKey of tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide?

The InChIKey is PUUVHHBMFVHYJW-KVURUTEVSA-N. The full InChI is InChI=1S/C27H35N7O4S.C23H28N6O2S.CH4/c1-18-30-22(32-25-29-16-21(39-25)19-9-7-6-8-10-19)15-23(31-18)37-14-11-28-24(35)20-17-33(5)12-13-34(20)26(36)38-27(2,3)4;1-16-26-20(28-23-25-14-19(32-23)17-7-4-3-5-8-17)13-21(27-16)31-12-10-24-22(30)18-9-6-11-29(2)15-18;/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32);3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3,(H,24,30)(H,25,26,27,28);1H4/t20-;18-;/m00./s1.

What are the key properties of tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide?

tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide has a molecular weight of 1022.32 g/mol, XLogP of 7.82, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate;methane;(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide is sourced from PubChem (CID 167645514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).