(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride

C46H64Cl2N10O6S2 — CID 167669897

About (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride

(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride (PubChem CID 167669897) has the molecular formula C46H64Cl2N10O6S2 and a molecular weight of 988.12 g/mol. Its IUPAC name is (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 167669897
• Molecular Formula: C46H64Cl2N10O6S2
• Molecular Weight: 988.12 g/mol
• Exact Mass: 986.38
• IUPAC Name: (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1.Cl
• InChI: InChI=1S/C23H31N5O3S.C20H29N5O2S.C3H3ClO.ClH/c1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2;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;1-2-3(4)5;/h6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27);11-14,21H,4-10H2,1-3H3,(H,22,23,24,25);2H,1H2;1H/t15-;13-;;/m00../s1
• InChIKey: SUGWZJSANZJSEG-JYJSYPDBSA-N
• XLogP: 9.47
• TPSA: 203.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.12
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride (CID 167669897) is (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride.

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

The canonical SMILES for (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1.Cl.

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

The InChIKey is SUGWZJSANZJSEG-JYJSYPDBSA-N. The full InChI is InChI=1S/C23H31N5O3S.C20H29N5O2S.C3H3ClO.ClH/c1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2;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;1-2-3(4)5;/h6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27);11-14,21H,4-10H2,1-3H3,(H,22,23,24,25);2H,1H2;1H/t15-;13-;;/m00../s1.

What are the key properties of (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride?

(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride has a molecular weight of 988.12 g/mol, XLogP of 9.47, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 167669897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).