(2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide

C58H76N14O7 — CID 178085803

About (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 178085803) has the molecular formula C58H76N14O7 and a molecular weight of 1081.34 g/mol. Its IUPAC name is (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 178085803
• Molecular Formula: C58H76N14O7
• Molecular Weight: 1081.34 g/mol
• Exact Mass: 1080.60
• IUPAC Name: (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]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(-c6ccn[nH]6)c6c5CCNC6)C(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C58H76N14O7/c1-7-25-71-54(76)45-35-61-56(66-52(45)72(71)49-14-12-13-48(64-49)58(5,6)78)63-39-16-18-40(19-17-39)69-29-27-68(28-30-69)26-10-8-9-11-31-79-37-50(74)65-51(57(2,3)4)55(77)70-36-41(73)32-47(70)53(75)60-33-38-15-20-43(46-22-24-62-67-46)44-34-59-23-21-42(38)44/h7,12-20,22,24,35,41,47,51,59,73,78H,1,8-11,21,23,25-34,36-37H2,2-6H3,(H,60,75)(H,62,67)(H,65,74)(H,61,63,66)/t41-,47+,51-/m1/s1
• InChIKey: OCLFTBXKXXWZNN-ITWUZBKNSA-N
• XLogP: 4.68
• TPSA: 253.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.34
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide (CID 178085803) is (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]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(-c6ccn[nH]6)c6c5CCNC6)C(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OCLFTBXKXXWZNN-ITWUZBKNSA-N. The full InChI is InChI=1S/C58H76N14O7/c1-7-25-71-54(76)45-35-61-56(66-52(45)72(71)49-14-12-13-48(64-49)58(5,6)78)63-39-16-18-40(19-17-39)69-29-27-68(28-30-69)26-10-8-9-11-31-79-37-50(74)65-51(57(2,3)4)55(77)70-36-41(73)32-47(70)53(75)60-33-38-15-20-43(46-22-24-62-67-46)44-34-59-23-21-42(38)44/h7,12-20,22,24,35,41,47,51,59,73,78H,1,8-11,21,23,25-34,36-37H2,2-6H3,(H,60,75)(H,62,67)(H,65,74)(H,61,63,66)/t41-,47+,51-/m1/s1.

What are the key properties of (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1081.34 g/mol, XLogP of 4.68, 22 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-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]-N-[[8-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178085803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).