(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride

C48H55ClN10O6S2 — CID 167603252

About (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride

(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 167603252) has the molecular formula C48H55ClN10O6S2 and a molecular weight of 967.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 167603252
• Molecular Formula: C48H55ClN10O6S2
• Molecular Weight: 967.62 g/mol
• Exact Mass: 966.34
• IUPAC Name: (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
• InChI: InChI=1S/C24H27N5O3S.C21H25N5O2S.C3H3ClO/c1-5-23(31)29(4)16(2)19(30)12-9-13-32-22-14-21(26-17(3)27-22)28-24-25-15-20(33-24)18-10-7-6-8-11-18;1-14(22-3)17(27)10-7-11-28-20-12-19(24-15(2)25-20)26-21-23-13-18(29-21)16-8-5-4-6-9-16;1-2-3(4)5/h5-8,10-11,14-16H,1,9,12-13H2,2-4H3,(H,25,26,27,28);4-6,8-9,12-14,22H,7,10-11H2,1-3H3,(H,23,24,25,26);2H,1H2/t16-;14-;/m00./s1
• InChIKey: KAGWDKHKVIMCDQ-IJPKPMRKSA-N
• XLogP: 9.34
• TPSA: 203.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.62
LogP ≤ 5	9.34
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)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride (CID 167603252) is (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.

What is the InChIKey of (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is KAGWDKHKVIMCDQ-IJPKPMRKSA-N. The full InChI is InChI=1S/C24H27N5O3S.C21H25N5O2S.C3H3ClO/c1-5-23(31)29(4)16(2)19(30)12-9-13-32-22-14-21(26-17(3)27-22)28-24-25-15-20(33-24)18-10-7-6-8-11-18;1-14(22-3)17(27)10-7-11-28-20-12-19(24-15(2)25-20)26-21-23-13-18(29-21)16-8-5-4-6-9-16;1-2-3(4)5/h5-8,10-11,14-16H,1,9,12-13H2,2-4H3,(H,25,26,27,28);4-6,8-9,12-14,22H,7,10-11H2,1-3H3,(H,23,24,25,26);2H,1H2/t16-;14-;/m00./s1.

What are the key properties of (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 967.62 g/mol, XLogP of 9.34, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one;N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 167603252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).