(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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H71N13O8 — CID 178086075

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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 178086075) has the molecular formula C55H71N13O8 and a molecular weight of 1042.26 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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 178086075
• Molecular Formula: C55H71N13O8
• Molecular Weight: 1042.26 g/mol
• Exact Mass: 1041.55
• 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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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)cc5O)C(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C55H71N13O8/c1-7-23-67-51(73)41-33-57-53(62-49(41)68(67)46-14-12-13-45(60-46)55(5,6)75)59-38-17-19-39(20-18-38)65-27-25-64(26-28-65)24-10-8-9-11-29-76-35-47(71)61-48(54(2,3)4)52(74)66-34-40(69)31-43(66)50(72)56-32-37-16-15-36(30-44(37)70)42-21-22-58-63-42/h7,12-22,30,33,40,43,48,69-70,75H,1,8-11,23-29,31-32,34-35H2,2-6H3,(H,56,72)(H,58,63)(H,61,71)(H,57,59,62)/t40-,43+,48-/m1/s1
• InChIKey: WZFLYNJUOUBYCP-CQWFVMLVSA-N
• XLogP: 4.74
• TPSA: 261.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.26
LogP ≤ 5	4.74
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': '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-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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 178086075) 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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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)cc5O)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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WZFLYNJUOUBYCP-CQWFVMLVSA-N. The full InChI is InChI=1S/C55H71N13O8/c1-7-23-67-51(73)41-33-57-53(62-49(41)68(67)46-14-12-13-45(60-46)55(5,6)75)59-38-17-19-39(20-18-38)65-27-25-64(26-28-65)24-10-8-9-11-29-76-35-47(71)61-48(54(2,3)4)52(74)66-34-40(69)31-43(66)50(72)56-32-37-16-15-36(30-44(37)70)42-21-22-58-63-42/h7,12-22,30,33,40,43,48,69-70,75H,1,8-11,23-29,31-32,34-35H2,2-6H3,(H,56,72)(H,58,63)(H,61,71)(H,57,59,62)/t40-,43+,48-/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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1042.26 g/mol, XLogP of 4.74, 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-[[2-hydroxy-4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178086075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).