(2S,4R)-1-[(2R)-2-[3-[4-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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

C49H55N9O7S — CID 168901663

About (2S,4R)-1-[(2R)-2-[3-[4-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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 168901663) has the molecular formula C49H55N9O7S and a molecular weight of 914.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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: 168901663
• Molecular Formula: C49H55N9O7S
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.39
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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(OC4CC(OCC#Cc5cn6cc(-c7ccccc7O)nc6nc5N)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C49H55N9O7S/c1-28(2)44(48(62)58-25-34(59)20-40(58)47(61)52-29(3)31-11-13-32(14-12-31)45-30(4)51-27-66-45)42-23-43(55-65-42)56-17-15-35(16-18-56)64-37-21-36(22-37)63-19-7-8-33-24-57-26-39(53-49(57)54-46(33)50)38-9-5-6-10-41(38)60/h5-6,9-14,23-24,26-29,34-37,40,44,59-60H,15-22,25H2,1-4H3,(H,52,61)(H2,50,53,54)/t29-,34+,36?,37?,40-,44+/m0/s1
• InChIKey: NOWVLGZDEABHPV-CCABDHLJSA-N
• XLogP: 6.27
• TPSA: 206.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.10
LogP ≤ 5	6.27
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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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 168901663) is (2S,4R)-1-[(2R)-2-[3-[4-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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(OC4CC(OCC#Cc5cn6cc(-c7ccccc7O)nc6nc5N)C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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 NOWVLGZDEABHPV-CCABDHLJSA-N. The full InChI is InChI=1S/C49H55N9O7S/c1-28(2)44(48(62)58-25-34(59)20-40(58)47(61)52-29(3)31-11-13-32(14-12-31)45-30(4)51-27-66-45)42-23-43(55-65-42)56-17-15-35(16-18-56)64-37-21-36(22-37)63-19-7-8-33-24-57-26-39(53-49(57)54-46(33)50)38-9-5-6-10-41(38)60/h5-6,9-14,23-24,26-29,34-37,40,44,59-60H,15-22,25H2,1-4H3,(H,52,61)(H2,50,53,54)/t29-,34+,36?,37?,40-,44+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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 914.10 g/mol, XLogP of 6.27, 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-[3-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynoxy]cyclobutyl]oxypiperidin-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 168901663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).