tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate

C25H38N6O3S — CID 167636872

About tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate (PubChem CID 167636872) has the molecular formula C25H38N6O3S and a molecular weight of 502.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate
• PubChem CID: 167636872
• Molecular Formula: C25H38N6O3S
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.27
• IUPAC Name: tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate
• SMILES: CCc1nc(NCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
• InChI: InChI=1S/C25H38N6O3S/c1-7-20-28-21(14-22(29-20)30-23-27-15-19(35-23)17-10-8-11-17)26-13-9-12-18(32)16(2)31(6)24(33)34-25(3,4)5/h14-17H,7-13H2,1-6H3,(H2,26,27,28,29,30)/t16-/m0/s1
• InChIKey: BLFKZCDIVVFRDF-INIZCTEOSA-N
• XLogP: 5.52
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate (CID 167636872) is tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate is CCc1nc(NCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.

What is the InChIKey of tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate?

The InChIKey is BLFKZCDIVVFRDF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H38N6O3S/c1-7-20-28-21(14-22(29-20)30-23-27-15-19(35-23)17-10-8-11-17)26-13-9-12-18(32)16(2)31(6)24(33)34-25(3,4)5/h14-17H,7-13H2,1-6H3,(H2,26,27,28,29,30)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate has a molecular weight of 502.69 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 167636872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).