tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

C94H123ClN26O10S4 — CID 167551289

About tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 167551289) has the molecular formula C94H123ClN26O10S4 and a molecular weight of 1940.91 g/mol. Its IUPAC name is tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
• PubChem CID: 167551289
• Molecular Formula: C94H123ClN26O10S4
• Molecular Weight: 1940.91 g/mol
• Exact Mass: 1938.85
• IUPAC Name: tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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)N(C)[C@@H](C)C(=O)NCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.CNCCCC(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCNC(=O)OC(C)(C)C)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1
• InChI: InChI=1S/C23H28N8O2S.C22H28N6O2S.C17H20N6S.C14H11ClN4S.C9H17NO4.C9H19NO2/c1-6-21(32)31(5)15(2)22(33)25-11-12-30(4)20-13-19(27-16(3)28-20)29-23-26-14-18(34-23)17-7-9-24-10-8-17;1-15-26-17(13-20-25-14-18(31-20)16-6-8-23-9-7-16)12-19(27-15)28(5)11-10-24-21(29)30-22(2,3)4;1-12-21-14(9-16(22-12)23(2)8-5-18)10-17-20-11-15(24-17)13-3-6-19-7-4-13;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-9(2,3)12-8(11)6-5-7-10-4/h6-10,13-15H,1,11-12H2,2-5H3,(H,25,33)(H,26,27,28,29);6-9,12,14H,10-11,13H2,1-5H3,(H,24,29);3-4,6-7,9,11H,5,8,10,18H2,1-2H3;2-6,8H,7H2,1H3;6H,1-5H3,(H,11,12);10H,5-7H2,1-4H3/t15-;;;;6-;/m0...0./s1
• InChIKey: CKYPVGMRQVIMFY-NZOOAEDOSA-N
• XLogP: 14.98
• TPSA: 446.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.91
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

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-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 167551289) is tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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)N(C)[C@@H](C)C(=O)NCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.CNCCCC(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCNC(=O)OC(C)(C)C)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1.

What is the InChIKey of tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The InChIKey is CKYPVGMRQVIMFY-NZOOAEDOSA-N. The full InChI is InChI=1S/C23H28N8O2S.C22H28N6O2S.C17H20N6S.C14H11ClN4S.C9H17NO4.C9H19NO2/c1-6-21(32)31(5)15(2)22(33)25-11-12-30(4)20-13-19(27-16(3)28-20)29-23-26-14-18(34-23)17-7-9-24-10-8-17;1-15-26-17(13-20-25-14-18(31-20)16-6-8-23-9-7-16)12-19(27-15)28(5)11-10-24-21(29)30-22(2,3)4;1-12-21-14(9-16(22-12)23(2)8-5-18)10-17-20-11-15(24-17)13-3-6-19-7-4-13;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-9(2,3)12-8(11)6-5-7-10-4/h6-10,13-15H,1,11-12H2,2-5H3,(H,25,33)(H,26,27,28,29);6-9,12,14H,10-11,13H2,1-5H3,(H,24,29);3-4,6-7,9,11H,5,8,10,18H2,1-2H3;2-6,8H,7H2,1H3;6H,1-5H3,(H,11,12);10H,5-7H2,1-4H3/t15-;;;;6-;/m0...0./s1.

What are the key properties of tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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 1940.91 g/mol, XLogP of 14.98, 32 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(methylamino)butanoate;tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;N'-methyl-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 167551289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).