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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one

C45H68N12O4S2 — CID 167636871

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one (PubChem CID 167636871) has the molecular formula C45H68N12O4S2 and a molecular weight of 905.25 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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one.

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one
• PubChem CID: 167636871
• Molecular Formula: C45H68N12O4S2
• Molecular Weight: 905.25 g/mol
• Exact Mass: 904.49
• 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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one
• SMILES: CCc1nc(NCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCCC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1
• InChI: InChI=1S/C25H38N6O3S.C20H30N6OS/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;1-4-17-24-18(22-10-6-9-15(27)13(2)21-3)11-19(25-17)26-20-23-12-16(28-20)14-7-5-8-14/h14-17H,7-13H2,1-6H3,(H2,26,27,28,29,30);11-14,21H,4-10H2,1-3H3,(H2,22,23,24,25,26)/t16-;13-/m00/s1
• InChIKey: OPICQFXDNACCPR-HQUXEWOTSA-N
• XLogP: 9.40
• TPSA: 201.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.25
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one?

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one (CID 167636871) 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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one.

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one?

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one is CCc1nc(NCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCCC(=O)[C@H](C)NC)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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one?

The InChIKey is OPICQFXDNACCPR-HQUXEWOTSA-N. The full InChI is InChI=1S/C25H38N6O3S.C20H30N6OS/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;1-4-17-24-18(22-10-6-9-15(27)13(2)21-3)11-19(25-17)26-20-23-12-16(28-20)14-7-5-8-14/h14-17H,7-13H2,1-6H3,(H2,26,27,28,29,30);11-14,21H,4-10H2,1-3H3,(H2,22,23,24,25,26)/t16-;13-/m00/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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one?

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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one has a molecular weight of 905.25 g/mol, XLogP of 9.40, 22 rotatable bonds, 5 hydrogen bond donors, and 17 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;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one is sourced from PubChem (CID 167636871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).