4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H69N13O6S — CID 170173226

IUPAC4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(CC(=O)N[C@H](C(=O)N6CC(O)CC6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C55H69N13O6S/c1-8-22-67-51(72)42-31-57-53(62-49(42)68(67)45-11-9-10-44(60-45)55(6,7)74)59-38-16-18-39(19-17-38)64-25-27-65(28-26-64)40-20-23-63(24-21-40)33-46(70)61-48(54(3,4)5)52(73)66-32-41(69)29-43(66)50(71)56-30-36-12-14-37(15-13-36)47-35(2)58-34-75-47/h8-19,31,34,40-41,43,48,69,74H,1,20-30,32-33H2,2-7H3,(H,56,71)(H,61,70)(H,57,59,62)/t41?,43?,48-/m1/s1
InChIKeyWJVXWMRGLYCJOU-YLLBNNKNSA-N
MW1040.31 g/mol
LogP4.96
Rot. Bonds16

About 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170173226) has the molecular formula C55H69N13O6S and a molecular weight of 1040.31 g/mol. Its IUPAC name is 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID170173226
Molecular FormulaC55H69N13O6S
Molecular Weight1040.31 g/mol
Exact Mass1039.52
IUPAC Name4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(CC(=O)N[C@H](C(=O)N6CC(O)CC6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C55H69N13O6S/c1-8-22-67-51(72)42-31-57-53(62-49(42)68(67)45-11-9-10-44(60-45)55(6,7)74)59-38-16-18-39(19-17-38)64-25-27-65(28-26-64)40-20-23-63(24-21-40)33-46(70)61-48(54(3,4)5)52(73)66-32-41(69)29-43(66)50(71)56-30-36-12-14-37(15-13-36)47-35(2)58-34-75-47/h8-19,31,34,40-41,43,48,69,74H,1,20-30,32-33H2,2-7H3,(H,56,71)(H,61,70)(H,57,59,62)/t41?,43?,48-/m1/s1
InChIKeyWJVXWMRGLYCJOU-YLLBNNKNSA-N
XLogP4.96
TPSA219.21 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.31
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169225987
(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[4-[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]piperidin-1-yl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169225991
(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[1-[4-[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]cyclohexyl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169226045
4-hydroxy-1-[(2S)-2-[[2-[3-[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]propoxymethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170173122
(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
(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
(2S,4R)-2-tert-butyl-4-hydroxy-1-[(2S)-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]hexanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175693275
(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
(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
(2S,4R)-1-[(2S)-2-[3-[[2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512430
prop-2-enyl N-[(2S)-1-[[(2S)-1-[4-[[2-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[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]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 178086097
(2S,4R)-1-[(2S)-2-[11-[[2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167418523

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170173226) is 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(CC(=O)N[C@H](C(=O)N6CC(O)CC6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WJVXWMRGLYCJOU-YLLBNNKNSA-N. The full InChI is InChI=1S/C55H69N13O6S/c1-8-22-67-51(72)42-31-57-53(62-49(42)68(67)45-11-9-10-44(60-45)55(6,7)74)59-38-16-18-39(19-17-38)64-25-27-65(28-26-64)40-20-23-63(24-21-40)33-46(70)61-48(54(3,4)5)52(73)66-32-41(69)29-43(66)50(71)56-30-36-12-14-37(15-13-36)47-35(2)58-34-75-47/h8-19,31,34,40-41,43,48,69,74H,1,20-30,32-33H2,2-7H3,(H,56,71)(H,61,70)(H,57,59,62)/t41?,43?,48-/m1/s1.
What are the key properties of 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1040.31 g/mol, XLogP of 4.96, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2S)-2-[[2-[4-[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]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170173226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).