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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide

C47H58N14O4S2 — CID 167559495

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167559495) has the molecular formula C47H58N14O4S2 and a molecular weight of 947.21 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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide.

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167559495
• Molecular Formula: C47H58N14O4S2
• Molecular Weight: 947.21 g/mol
• Exact Mass: 946.42
• 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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)[C@@H]2CCCN2)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C26H33N7O3S.C21H25N7OS/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;1-14-27-16(12-20-26-13-18(30-20)15-4-7-22-8-5-15)11-19(28-14)24-9-10-25-21(29)17-3-2-6-23-17/h7-10,14,16,20H,5-6,11-13,15H2,1-4H3,(H,29,34)(H,28,31,32);4-5,7-8,11,13,17,23H,2-3,6,9-10,12H2,1H3,(H,25,29)(H,24,27,28)/t20-;17-/m00/s1
• InChIKey: DLOTUQVBISJALZ-IGEPXSOLSA-N
• XLogP: 6.00
• TPSA: 226.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.21
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide?

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide (CID 167559495) 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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide.

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide?

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide is Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)[C@@H]2CCCN2)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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DLOTUQVBISJALZ-IGEPXSOLSA-N. The full InChI is InChI=1S/C26H33N7O3S.C21H25N7OS/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;1-14-27-16(12-20-26-13-18(30-20)15-4-7-22-8-5-15)11-19(28-14)24-9-10-25-21(29)17-3-2-6-23-17/h7-10,14,16,20H,5-6,11-13,15H2,1-4H3,(H,29,34)(H,28,31,32);4-5,7-8,11,13,17,23H,2-3,6,9-10,12H2,1H3,(H,25,29)(H,24,27,28)/t20-;17-/m00/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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide?

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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 947.21 g/mol, XLogP of 6.00, 16 rotatable bonds, 5 hydrogen bond donors, and 17 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)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167559495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).