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

C26H32N6O5S — CID 155589782

IUPACtert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H32N6O5S/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/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31)/t19-/m0/s1
InChIKeyAITXDZKLVPZMIP-IBGZPJMESA-N
MW540.65 g/mol
LogP3.78
Rot. Bonds8

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

tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate (PubChem CID 155589782) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 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.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate
PubChem CID155589782
Molecular FormulaC26H32N6O5S
Molecular Weight540.65 g/mol
Exact Mass540.22
IUPAC Nametert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H32N6O5S/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/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31)/t19-/m0/s1
InChIKeyAITXDZKLVPZMIP-IBGZPJMESA-N
XLogP3.78
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate?
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 (CID 155589782) is tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate.
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?
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 is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)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?
The InChIKey is AITXDZKLVPZMIP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N6O5S/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/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31)/t19-/m0/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?
tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 155589782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).