(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H64N10O6S — CID 168901633

About (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168901633) has the molecular formula C54H64N10O6S and a molecular weight of 981.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168901633
• Molecular Formula: C54H64N10O6S
• Molecular Weight: 981.24 g/mol
• Exact Mass: 980.47
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(OC5CC(C#Cc6cn7cc(-c8ccccc8O)nc7nc6N)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C54H64N10O6S/c1-32(2)49(53(68)64-29-40(65)25-45(64)52(67)57-33(3)37-11-13-38(14-12-37)50-34(4)56-31-71-50)47-26-48(60-70-47)62-21-15-35(16-22-62)27-61-19-17-41(18-20-61)69-42-23-36(24-42)9-10-39-28-63-30-44(58-54(63)59-51(39)55)43-7-5-6-8-46(43)66/h5-8,11-14,26,28,30-33,35-36,40-42,45,49,65-66H,15-25,27,29H2,1-4H3,(H,57,67)(H2,55,58,59)/t33-,36?,40+,42?,45-,49+/m0/s1
• InChIKey: WUMUCYGTPBCGQM-OJDWFVESSA-N
• XLogP: 7.21
• TPSA: 200.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.24
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168901633) is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(OC5CC(C#Cc6cn7cc(-c8ccccc8O)nc7nc6N)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WUMUCYGTPBCGQM-OJDWFVESSA-N. The full InChI is InChI=1S/C54H64N10O6S/c1-32(2)49(53(68)64-29-40(65)25-45(64)52(67)57-33(3)37-11-13-38(14-12-37)50-34(4)56-31-71-50)47-26-48(60-70-47)62-21-15-35(16-22-62)27-61-19-17-41(18-20-61)69-42-23-36(24-42)9-10-39-28-63-30-44(58-54(63)59-51(39)55)43-7-5-6-8-46(43)66/h5-8,11-14,26,28,30-33,35-36,40-42,45,49,65-66H,15-25,27,29H2,1-4H3,(H,57,67)(H2,55,58,59)/t33-,36?,40+,42?,45-,49+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 981.24 g/mol, XLogP of 7.21, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[2-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]ethynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168901633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).