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

C51H60ClN13O6S2 — CID 167655998

IUPAC(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCN(C)C2)n1
InChIInChI=1S/C25H29N7O3S.C23H28N6O2S.C3H3ClO/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18;1-16-26-20(28-23-25-14-19(32-23)17-7-4-3-5-8-17)13-21(27-16)31-12-10-24-22(30)18-9-6-11-29(2)15-18;1-2-3(4)5/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30);3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3,(H,24,30)(H,25,26,27,28);2H,1H2/t19-;18-;/m00./s1
InChIKeyRGOSVMBHAUORSN-BDELUPDYSA-N
MW1050.71 g/mol
LogP6.90
Rot. Bonds18

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

(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride (PubChem CID 167655998) has the molecular formula C51H60ClN13O6S2 and a molecular weight of 1050.71 g/mol. Its IUPAC name is (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride.

Molecular Properties

Compound Name(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride
PubChem CID167655998
Molecular FormulaC51H60ClN13O6S2
Molecular Weight1050.71 g/mol
Exact Mass1049.39
IUPAC Name(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCN(C)C2)n1
InChIInChI=1S/C25H29N7O3S.C23H28N6O2S.C3H3ClO/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18;1-16-26-20(28-23-25-14-19(32-23)17-7-4-3-5-8-17)13-21(27-16)31-12-10-24-22(30)18-9-6-11-29(2)15-18;1-2-3(4)5/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30);3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3,(H,24,30)(H,25,26,27,28);2H,1H2/t19-;18-;/m00./s1
InChIKeyRGOSVMBHAUORSN-BDELUPDYSA-N
XLogP6.90
TPSA221.92 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.71
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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 (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride 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 (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride?
The IUPAC name of (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride (CID 167655998) is (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride.
What is the SMILES notation for (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride?
The canonical SMILES for (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H]2CCCN(C)C2)n1.
What is the InChIKey of (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride?
The InChIKey is RGOSVMBHAUORSN-BDELUPDYSA-N. The full InChI is InChI=1S/C25H29N7O3S.C23H28N6O2S.C3H3ClO/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18;1-16-26-20(28-23-25-14-19(32-23)17-7-4-3-5-8-17)13-21(27-16)31-12-10-24-22(30)18-9-6-11-29(2)15-18;1-2-3(4)5/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30);3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3,(H,24,30)(H,25,26,27,28);2H,1H2/t19-;18-;/m00./s1.
What are the key properties of (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride?
(3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride has a molecular weight of 1050.71 g/mol, XLogP of 6.90, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide;(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;prop-2-enoyl chloride is sourced from PubChem (CID 167655998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).