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

C27H35N7O4S — CID 155589615

IUPACtert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H35N7O4S/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/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32)/t20-/m0/s1
InChIKeyXYWMLTZWDCYDGT-FQEVSTJZSA-N
MW553.69 g/mol
LogP3.70
Rot. Bonds8

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

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 (PubChem CID 155589615) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 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.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
PubChem CID155589615
Molecular FormulaC27H35N7O4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Nametert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H35N7O4S/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/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32)/t20-/m0/s1
InChIKeyXYWMLTZWDCYDGT-FQEVSTJZSA-N
XLogP3.70
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 155589615) 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.
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?
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 is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)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?
The InChIKey is XYWMLTZWDCYDGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N7O4S/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/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32)/t20-/m0/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?
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 has a molecular weight of 553.69 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 155589615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).