(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride

C49H54ClN11O8S2 — CID 167589354

About (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride

(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride (PubChem CID 167589354) has the molecular formula C49H54ClN11O8S2 and a molecular weight of 1024.63 g/mol. Its IUPAC name is (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride
• PubChem CID: 167589354
• Molecular Formula: C49H54ClN11O8S2
• Molecular Weight: 1024.63 g/mol
• Exact Mass: 1023.33
• IUPAC Name: (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCOC[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCOC2)n1
• InChI: InChI=1S/C24H26N6O4S.C22H25N5O3S.C3H3ClO/c1-3-22(31)30-10-12-33-15-18(30)23(32)25-9-11-34-21-13-20(27-16(2)28-21)29-24-26-14-19(35-24)17-7-5-4-6-8-17;1-15-25-19(27-22-24-13-18(31-22)16-6-3-2-4-7-16)12-20(26-15)30-11-9-23-21(28)17-8-5-10-29-14-17;1-2-3(4)5/h3-8,13-14,18H,1,9-12,15H2,2H3,(H,25,32)(H,26,27,28,29);2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,23,28)(H,24,25,26,27);2H,1H2/t18-;17-;/m00./s1
• InChIKey: IFLMYHSNFPSVMF-URTBVJOTSA-N
• XLogP: 7.07
• TPSA: 233.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

The IUPAC name of (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride (CID 167589354) is (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride.

What is the SMILES notation for (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

The canonical SMILES for (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCOC[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCOC2)n1.

What is the InChIKey of (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

The InChIKey is IFLMYHSNFPSVMF-URTBVJOTSA-N. The full InChI is InChI=1S/C24H26N6O4S.C22H25N5O3S.C3H3ClO/c1-3-22(31)30-10-12-33-15-18(30)23(32)25-9-11-34-21-13-20(27-16(2)28-21)29-24-26-14-19(35-24)17-7-5-4-6-8-17;1-15-25-19(27-22-24-13-18(31-22)16-6-3-2-4-7-16)12-20(26-15)30-11-9-23-21(28)17-8-5-10-29-14-17;1-2-3(4)5/h3-8,13-14,18H,1,9-12,15H2,2H3,(H,25,32)(H,26,27,28,29);2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,23,28)(H,24,25,26,27);2H,1H2/t18-;17-;/m00./s1.

What are the key properties of (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride?

(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride has a molecular weight of 1024.63 g/mol, XLogP of 7.07, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]oxane-3-carboxamide;(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide;prop-2-enoyl chloride is sourced from PubChem (CID 167589354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).