(2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C54H68FN11O8 — CID 178086015

About (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 178086015) has the molecular formula C54H68FN11O8 and a molecular weight of 1018.20 g/mol. Its IUPAC name is (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 178086015
• Molecular Formula: C54H68FN11O8
• Molecular Weight: 1018.20 g/mol
• Exact Mass: 1017.52
• IUPAC Name: (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCN2CCN(c3ccc(Nc4ncc5c(=O)n(CC=C)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)C(C)(C)C)c(O)c1F
• InChI: InChI=1S/C54H68FN11O8/c1-8-23-65-50(71)40-32-57-52(61-48(40)66(65)43-16-14-15-42(59-43)54(6,7)73)58-37-19-21-38(22-20-37)63-27-25-62(26-28-63)24-12-10-11-13-29-74-34-44(68)60-47(53(3,4)5)51(72)64-33-39(67)30-41(64)49(70)56-31-36-18-17-35(9-2)45(55)46(36)69/h2,8,14-22,32,39,41,47,67,69,73H,1,10-13,23-31,33-34H2,3-7H3,(H,56,70)(H,60,68)(H,57,58,61)/t39-,41+,47-/m1/s1
• InChIKey: HIIMIZIFVPPBJB-WWTLGBROSA-N
• XLogP: 4.47
• TPSA: 232.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.20
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 178086015) is (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCN2CCN(c3ccc(Nc4ncc5c(=O)n(CC=C)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)C(C)(C)C)c(O)c1F.

What is the InChIKey of (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HIIMIZIFVPPBJB-WWTLGBROSA-N. The full InChI is InChI=1S/C54H68FN11O8/c1-8-23-65-50(71)40-32-57-52(61-48(40)66(65)43-16-14-15-42(59-43)54(6,7)73)58-37-19-21-38(22-20-37)63-27-25-62(26-28-63)24-12-10-11-13-29-74-34-44(68)60-47(53(3,4)5)51(72)64-33-39(67)30-41(64)49(70)56-31-36-18-17-35(9-2)45(55)46(36)69/h2,8,14-22,32,39,41,47,67,69,73H,1,10-13,23-31,33-34H2,3-7H3,(H,56,70)(H,60,68)(H,57,58,61)/t39-,41+,47-/m1/s1.

What are the key properties of (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1018.20 g/mol, XLogP of 4.47, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-ethynyl-3-fluoro-2-hydroxyphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178086015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).