(E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide

C48H57ClN12O6S2 — CID 167575182

IUPAC(E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Cl.C/C=C/C(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C24H28N6O3S.C20H24N6O2S.C4H5ClO/c1-5-9-22(31)30(4)16(2)23(32)25-12-13-33-21-14-20(27-17(3)28-21)29-24-26-15-19(34-24)18-10-7-6-8-11-18;1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15;1-2-3-4(5)6/h5-11,14-16H,12-13H2,1-4H3,(H,25,32)(H,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26);2-3H,1H3/b9-5+;;3-2+/t16-;13-;/m00./s1
InChIKeyGKWQHAPOZWTXFI-LJBLTMQUSA-N
MW997.65 g/mol
LogP7.65
Rot. Bonds20

About (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide

(E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 167575182) has the molecular formula C48H57ClN12O6S2 and a molecular weight of 997.65 g/mol. Its IUPAC name is (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide
PubChem CID167575182
Molecular FormulaC48H57ClN12O6S2
Molecular Weight997.65 g/mol
Exact Mass996.37
IUPAC Name(E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Cl.C/C=C/C(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C24H28N6O3S.C20H24N6O2S.C4H5ClO/c1-5-9-22(31)30(4)16(2)23(32)25-12-13-33-21-14-20(27-17(3)28-21)29-24-26-15-19(34-24)18-10-7-6-8-11-18;1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15;1-2-3-4(5)6/h5-11,14-16H,12-13H2,1-4H3,(H,25,32)(H,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26);2-3H,1H3/b9-5+;;3-2+/t16-;13-;/m00./s1
InChIKeyGKWQHAPOZWTXFI-LJBLTMQUSA-N
XLogP7.65
TPSA227.47 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.65
LogP ≤ 57.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

Analyze (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide with MolForge

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Related Compounds

tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
CID 155589615
N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide
CID 155589624
tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate
CID 155589630
(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589638
(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589644
(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
CID 155589654
(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
CID 155589664
tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate
CID 155589740
(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide
CID 155589741
tert-butyl (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
CID 155589746
N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
CID 155589764
2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589781

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide (CID 167575182) is (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide is C/C=C/C(=O)Cl.C/C=C/C(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide?
The InChIKey is GKWQHAPOZWTXFI-LJBLTMQUSA-N. The full InChI is InChI=1S/C24H28N6O3S.C20H24N6O2S.C4H5ClO/c1-5-9-22(31)30(4)16(2)23(32)25-12-13-33-21-14-20(27-17(3)28-21)29-24-26-15-19(34-24)18-10-7-6-8-11-18;1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15;1-2-3-4(5)6/h5-11,14-16H,12-13H2,1-4H3,(H,25,32)(H,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26);2-3H,1H3/b9-5+;;3-2+/t16-;13-;/m00./s1.
What are the key properties of (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide?
(E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 997.65 g/mol, XLogP of 7.65, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoyl chloride;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 167575182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).