tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride

C76H84Cl5N23O10S4 — CID 157106507

About tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride (PubChem CID 157106507) has the molecular formula C76H84Cl5N23O10S4 and a molecular weight of 1785.19 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride
• PubChem CID: 157106507
• Molecular Formula: C76H84Cl5N23O10S4
• Molecular Weight: 1785.19 g/mol
• Exact Mass: 1781.41
• IUPAC Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.CC(C)(C)OC(=O)N1CC[C@H](N)C1.COC(=O)c1cnc(Cl)s1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccnc(Cl)n2)s1.Nc1ccnc(Cl)n1.O=C(O)c1cnc(Nc2ccnc(Cl)n2)s1
• InChI: InChI=1S/C23H25N7O2S.C16H14ClN5OS.C9H18N2O2.C8H5ClN4O2S.C8H11N.C5H4ClNO2S.C4H4ClN3.C3H3ClO/c1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3;1-9-4-3-5-10(2)13(9)22-14(23)11-8-19-16(24-11)21-12-6-7-18-15(17)20-12;1-9(2,3)13-8(12)11-5-4-7(10)6-11;9-7-10-2-1-5(12-7)13-8-11-3-4(16-8)6(14)15;1-6-4-3-5-7(2)8(6)9;1-9-4(8)3-2-7-5(6)10-3;5-4-7-2-1-3(6)8-4;1-2-3(4)5/h4-8,10,12,16H,1,9,11,13H2,2-3H3,(H,29,32)(H2,24,25,26,27,28);3-8H,1-2H3,(H,22,23)(H,18,19,20,21);7H,4-6,10H2,1-3H3;1-3H,(H,14,15)(H,10,11,12,13);3-5H,9H2,1-2H3;2H,1H3;1-2H,(H2,6,7,8);2H,1H2/t16-;;7-;;;;;/m0.0...../s1
• InChIKey: AGJAHQNLPOKBOE-MVKYMTMPSA-N
• XLogP: 16.05
• TPSA: 469.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.19
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

The IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride (CID 157106507) is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.CC(C)(C)OC(=O)N1CC[C@H](N)C1.COC(=O)c1cnc(Cl)s1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccnc(Cl)n2)s1.Nc1ccnc(Cl)n1.O=C(O)c1cnc(Nc2ccnc(Cl)n2)s1.

What is the InChIKey of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

The InChIKey is AGJAHQNLPOKBOE-MVKYMTMPSA-N. The full InChI is InChI=1S/C23H25N7O2S.C16H14ClN5OS.C9H18N2O2.C8H5ClN4O2S.C8H11N.C5H4ClNO2S.C4H4ClN3.C3H3ClO/c1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3;1-9-4-3-5-10(2)13(9)22-14(23)11-8-19-16(24-11)21-12-6-7-18-15(17)20-12;1-9(2,3)13-8(12)11-5-4-7(10)6-11;9-7-10-2-1-5(12-7)13-8-11-3-4(16-8)6(14)15;1-6-4-3-5-7(2)8(6)9;1-9-4(8)3-2-7-5(6)10-3;5-4-7-2-1-3(6)8-4;1-2-3(4)5/h4-8,10,12,16H,1,9,11,13H2,2-3H3,(H,29,32)(H2,24,25,26,27,28);3-8H,1-2H3,(H,22,23)(H,18,19,20,21);7H,4-6,10H2,1-3H3;1-3H,(H,14,15)(H,10,11,12,13);3-5H,9H2,1-2H3;2H,1H3;1-2H,(H2,6,7,8);2H,1H2/t16-;;7-;;;;;/m0.0...../s1.

What are the key properties of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride has a molecular weight of 1785.19 g/mol, XLogP of 16.05, 16 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;2-[(2-chloropyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[(2-chloropyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride is sourced from PubChem (CID 157106507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).