tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

C118H148ClN33O13S5 — CID 167613404

About tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 167613404) has the molecular formula C118H148ClN33O13S5 and a molecular weight of 2432.49 g/mol. Its IUPAC name is tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
• PubChem CID: 167613404
• Molecular Formula: C118H148ClN33O13S5
• Molecular Weight: 2432.49 g/mol
• Exact Mass: 2430.02
• IUPAC Name: tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
• SMILES: C=CC(=O)N1CCC[C@H]1C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.CC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)OC(C)(C)C)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1
• InChI: InChI=1S/C26H33N7O3S.C23H26N8O2S.C21H26N6O2S.C16H18N6S.C14H11ClN4S.C10H17NO4.C8H17NO2/c1-17-31-19(15-23-30-16-21(37-23)18-7-9-27-10-8-18)14-22(32-17)28-11-12-29-24(34)20-6-5-13-33(20)25(35)36-26(2,3)4;1-3-21(32)31-12-4-5-17(31)22(33)26-11-10-25-19-13-20(29-15(2)28-19)30-23-27-14-18(34-23)16-6-8-24-9-7-16;1-14-26-16(12-19-25-13-17(30-19)15-5-7-22-8-6-15)11-18(27-14)23-9-10-24-20(28)29-21(2,3)4;1-11-21-13(8-15(22-11)19-7-4-17)9-16-20-10-14(23-16)12-2-5-18-6-3-12;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-8(2,3)11-7(10)5-4-6-9/h7-10,14,16,20H,5-6,11-13,15H2,1-4H3,(H,29,34)(H,28,31,32);3,6-9,13-14,17H,1,4-5,10-12H2,2H3,(H,26,33)(H2,25,27,28,29,30);5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)(H,23,26,27);2-3,5-6,8,10H,4,7,9,17H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3;7H,4-6H2,1-3H3,(H,12,13);4-6,9H2,1-3H3/t20-;17-;;;;7-;/m00...0./s1
• InChIKey: LJOASXZNPNLPCF-QHNZTOBHSA-N
• XLogP: 18.76
• TPSA: 609.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 37
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2432.49
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The IUPAC name of tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 167613404) is tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine.

What is the SMILES notation for tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The canonical SMILES for tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine is C=CC(=O)N1CCC[C@H]1C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.CC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)OC(C)(C)C)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1.

What is the InChIKey of tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The InChIKey is LJOASXZNPNLPCF-QHNZTOBHSA-N. The full InChI is InChI=1S/C26H33N7O3S.C23H26N8O2S.C21H26N6O2S.C16H18N6S.C14H11ClN4S.C10H17NO4.C8H17NO2/c1-17-31-19(15-23-30-16-21(37-23)18-7-9-27-10-8-18)14-22(32-17)28-11-12-29-24(34)20-6-5-13-33(20)25(35)36-26(2,3)4;1-3-21(32)31-12-4-5-17(31)22(33)26-11-10-25-19-13-20(29-15(2)28-19)30-23-27-14-18(34-23)16-6-8-24-9-7-16;1-14-26-16(12-19-25-13-17(30-19)15-5-7-22-8-6-15)11-18(27-14)23-9-10-24-20(28)29-21(2,3)4;1-11-21-13(8-15(22-11)19-7-4-17)9-16-20-10-14(23-16)12-2-5-18-6-3-12;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-8(2,3)11-7(10)5-4-6-9/h7-10,14,16,20H,5-6,11-13,15H2,1-4H3,(H,29,34)(H,28,31,32);3,6-9,13-14,17H,1,4-5,10-12H2,2H3,(H,26,33)(H2,25,27,28,29,30);5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)(H,23,26,27);2-3,5-6,8,10H,4,7,9,17H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3;7H,4-6H2,1-3H3,(H,12,13);4-6,9H2,1-3H3/t20-;17-;;;;7-;/m00...0./s1.

What are the key properties of tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 2432.49 g/mol, XLogP of 18.76, 37 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 167613404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).