tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride

C45H67ClN10O6S2 — CID 167572655

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

tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride (PubChem CID 167572655) has the molecular formula C45H67ClN10O6S2 and a molecular weight of 943.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride
• PubChem CID: 167572655
• Molecular Formula: C45H67ClN10O6S2
• Molecular Weight: 943.68 g/mol
• Exact Mass: 942.44
• IUPAC Name: tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride
• SMILES: CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1.Cl
• InChI: InChI=1S/C25H37N5O4S.C20H29N5O2S.ClH/c1-7-20-27-21(29-23-26-15-19(35-23)17-10-8-11-17)14-22(28-20)33-13-9-12-18(31)16(2)30(6)24(32)34-25(3,4)5;1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);11-14,21H,4-10H2,1-3H3,(H,22,23,24,25);1H/t16-;13-;/m00./s1
• InChIKey: IYJGBXKCSSVGKS-FCUVVQNASA-N
• XLogP: 9.75
• TPSA: 195.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.68
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
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]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride?

The IUPAC name of tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride (CID 167572655) is tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride.

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

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

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

The InChIKey is IYJGBXKCSSVGKS-FCUVVQNASA-N. The full InChI is InChI=1S/C25H37N5O4S.C20H29N5O2S.ClH/c1-7-20-27-21(29-23-26-15-19(35-23)17-10-8-11-17)14-22(28-20)33-13-9-12-18(31)16(2)30(6)24(32)34-25(3,4)5;1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);11-14,21H,4-10H2,1-3H3,(H,22,23,24,25);1H/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]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride?

tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride has a molecular weight of 943.68 g/mol, XLogP of 9.75, 22 rotatable bonds, 3 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]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride is sourced from PubChem (CID 167572655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).