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

C26H33N7O4S — CID 155589746

IUPACtert-butyl (2S)-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]2CNCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H33N7O4S/c1-17-30-21(32-24-29-16-20(38-24)18-8-6-5-7-9-18)14-22(31-17)36-13-11-28-23(34)19-15-27-10-12-33(19)25(35)37-26(2,3)4/h5-9,14,16,19,27H,10-13,15H2,1-4H3,(H,28,34)(H,29,30,31,32)/t19-/m0/s1
InChIKeyFXQXIJHSZBVEPV-IBGZPJMESA-N
MW539.66 g/mol
LogP3.36
Rot. Bonds8

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

tert-butyl (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 155589746) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl (2S)-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)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
PubChem CID155589746
Molecular FormulaC26H33N7O4S
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC Nametert-butyl (2S)-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]2CNCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H33N7O4S/c1-17-30-21(32-24-29-16-20(38-24)18-8-6-5-7-9-18)14-22(31-17)36-13-11-28-23(34)19-15-27-10-12-33(19)25(35)37-26(2,3)4/h5-9,14,16,19,27H,10-13,15H2,1-4H3,(H,28,34)(H,29,30,31,32)/t19-/m0/s1
InChIKeyFXQXIJHSZBVEPV-IBGZPJMESA-N
XLogP3.36
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate (CID 155589746) is tert-butyl (2S)-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)-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)-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]2CNCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is FXQXIJHSZBVEPV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-17-30-21(32-24-29-16-20(38-24)18-8-6-5-7-9-18)14-22(31-17)36-13-11-28-23(34)19-15-27-10-12-33(19)25(35)37-26(2,3)4/h5-9,14,16,19,27H,10-13,15H2,1-4H3,(H,28,34)(H,29,30,31,32)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate?
tert-butyl (2S)-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 539.66 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-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 155589746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).