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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

C52H68N14O7S2 — CID 167641281

About 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 167641281) has the molecular formula C52H68N14O7S2 and a molecular weight of 1065.34 g/mol. Its IUPAC name is 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;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 (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
• PubChem CID: 167641281
• Molecular Formula: C52H68N14O7S2
• Molecular Weight: 1065.34 g/mol
• Exact Mass: 1064.48
• IUPAC Name: 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
• SMILES: 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)[C@@H]2CCCN2C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C26H33N7O3S.C16H18N6S.C10H17NO4/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;1-11-21-13(8-15(22-11)19-7-4-17)9-16-20-10-14(23-16)12-2-5-18-6-3-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-10,14,16,20H,5-6,11-13,15H2,1-4H3,(H,29,34)(H,28,31,32);2-3,5-6,8,10H,4,7,9,17H2,1H3,(H,19,21,22);7H,4-6H2,1-3H3,(H,12,13)/t20-;;7-/m0.0/s1
• InChIKey: PESGTLNHZMMGKM-JLOGUVRSSA-N
• XLogP: 7.56
• TPSA: 278.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.34
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;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 (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 167641281) is 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;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 (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;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 (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine is 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)[C@@H]2CCCN2C(=O)OC(C)(C)C)n1.

What is the InChIKey of 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The InChIKey is PESGTLNHZMMGKM-JLOGUVRSSA-N. The full InChI is InChI=1S/C26H33N7O3S.C16H18N6S.C10H17NO4/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;1-11-21-13(8-15(22-11)19-7-4-17)9-16-20-10-14(23-16)12-2-5-18-6-3-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-10,14,16,20H,5-6,11-13,15H2,1-4H3,(H,29,34)(H,28,31,32);2-3,5-6,8,10H,4,7,9,17H2,1H3,(H,19,21,22);7H,4-6H2,1-3H3,(H,12,13)/t20-;;7-/m0.0/s1.

What are the key properties of 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;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 1065.34 g/mol, XLogP of 7.56, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;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 167641281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).