tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane

C28H49N7O3S — CID 155589583

About tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane

tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane (PubChem CID 155589583) has the molecular formula C28H49N7O3S and a molecular weight of 563.81 g/mol. Its IUPAC name is tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane.

Molecular Properties

• Compound Name: tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane
• PubChem CID: 155589583
• Molecular Formula: C28H49N7O3S
• Molecular Weight: 563.81 g/mol
• Exact Mass: 563.36
• IUPAC Name: tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane
• SMILES: CCC.CCC(=O)NCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N6OS.C7H15NO2.C3H8/c1-3-14-22-15(19-8-9-20-17(25)4-2)10-16(23-14)24-18-21-11-13(26-18)12-6-5-7-12;1-7(2,3)10-6(9)8(4)5;1-3-2/h10-12H,3-9H2,1-2H3,(H,20,25)(H2,19,21,22,23,24);1-5H3;3H2,1-2H3
• InChIKey: IMAJYDQWFLUIJB-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane?

The IUPAC name of tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane (CID 155589583) is tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane.

What is the SMILES notation for tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane?

The canonical SMILES for tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane is CCC.CCC(=O)NCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CN(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane?

The InChIKey is IMAJYDQWFLUIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS.C7H15NO2.C3H8/c1-3-14-22-15(19-8-9-20-17(25)4-2)10-16(23-14)24-18-21-11-13(26-18)12-6-5-7-12;1-7(2,3)10-6(9)8(4)5;1-3-2/h10-12H,3-9H2,1-2H3,(H,20,25)(H2,19,21,22,23,24);1-5H3;3H2,1-2H3.

What are the key properties of tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane?

tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane has a molecular weight of 563.81 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N,N-dimethylcarbamate;N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]propanamide;propane is sourced from PubChem (CID 155589583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).