(2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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

C56H72N12O8S — CID 178085833

About (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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 178085833) has the molecular formula C56H72N12O8S and a molecular weight of 1073.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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: 178085833
• Molecular Formula: C56H72N12O8S
• Molecular Weight: 1073.33 g/mol
• Exact Mass: 1072.53
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5O)C(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C56H72N12O8S/c1-8-22-67-52(73)42-32-58-54(63-50(42)68(67)46-15-13-14-45(61-46)56(6,7)75)60-39-18-20-40(21-19-39)65-26-24-64(25-27-65)23-11-9-10-12-28-76-34-47(71)62-49(55(3,4)5)53(74)66-33-41(69)30-43(66)51(72)57-31-38-17-16-37(29-44(38)70)48-36(2)59-35-77-48/h8,13-21,29,32,35,41,43,49,69-70,75H,1,9-12,22-28,30-31,33-34H2,2-7H3,(H,57,72)(H,62,71)(H,58,60,63)/t41-,43+,49-/m1/s1
• InChIKey: WYLCTQZSBNNMHN-BMUKAPOYSA-N
• XLogP: 5.78
• TPSA: 245.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.33
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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 178085833) is (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5O)C(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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 WYLCTQZSBNNMHN-BMUKAPOYSA-N. The full InChI is InChI=1S/C56H72N12O8S/c1-8-22-67-52(73)42-32-58-54(63-50(42)68(67)46-15-13-14-45(61-46)56(6,7)75)60-39-18-20-40(21-19-39)65-26-24-64(25-27-65)23-11-9-10-12-28-76-34-47(71)62-49(55(3,4)5)53(74)66-33-41(69)30-43(66)51(72)57-31-38-17-16-37(29-44(38)70)48-36(2)59-35-77-48/h8,13-21,29,32,35,41,43,49,69-70,75H,1,9-12,22-28,30-31,33-34H2,2-7H3,(H,57,72)(H,62,71)(H,58,60,63)/t41-,43+,49-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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 1073.33 g/mol, XLogP of 5.78, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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 178085833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).