potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide

C84H90KN19O9 — CID 158251164

IUPACpotassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide
SMILESC.C.CCOC(=O)c1cc(C)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.Cc1cc(C(=O)N(C)C)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cc(C(=O)O)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.[K+].[OH-]
InChIInChI=1S/C28H29N7O2.C28H28N6O3.C26H24N6O3.2CH4.K.H2O/c1-17(2)21-8-6-7-9-22(21)25-29-15-24-26(31-25)34(28(37)30-24)16-19-10-12-20(13-11-19)35-18(3)14-23(32-35)27(36)33(4)5;1-5-37-27(35)23-14-18(4)34(32-23)20-12-10-19(11-13-20)16-33-26-24(30-28(33)36)15-29-25(31-26)22-9-7-6-8-21(22)17(2)3;1-15(2)19-6-4-5-7-20(19)23-27-13-22-24(29-23)31(26(35)28-22)14-17-8-10-18(11-9-17)32-16(3)12-21(30-32)25(33)34;;;;/h6-15,17H,16H2,1-5H3,(H,30,37);6-15,17H,5,16H2,1-4H3,(H,30,36);4-13,15H,14H2,1-3H3,(H,28,35)(H,33,34);2*1H4;;1H2/q;;;;;+1;/p-1
InChIKeyGGSPUHHWFTZDNF-UHFFFAOYSA-M
MW1548.87 g/mol
LogP11.03
Rot. Bonds19

About potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide

potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide (PubChem CID 158251164) has the molecular formula C84H90KN19O9 and a molecular weight of 1548.87 g/mol. Its IUPAC name is potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide.

Molecular Properties

Compound Namepotassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide
PubChem CID158251164
Molecular FormulaC84H90KN19O9
Molecular Weight1548.87 g/mol
Exact Mass1547.68
IUPAC Namepotassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide
SMILESC.C.CCOC(=O)c1cc(C)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.Cc1cc(C(=O)N(C)C)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cc(C(=O)O)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.[K+].[OH-]
InChIInChI=1S/C28H29N7O2.C28H28N6O3.C26H24N6O3.2CH4.K.H2O/c1-17(2)21-8-6-7-9-22(21)25-29-15-24-26(31-25)34(28(37)30-24)16-19-10-12-20(13-11-19)35-18(3)14-23(32-35)27(36)33(4)5;1-5-37-27(35)23-14-18(4)34(32-23)20-12-10-19(11-13-20)16-33-26-24(30-28(33)36)15-29-25(31-26)22-9-7-6-8-21(22)17(2)3;1-15(2)19-6-4-5-7-20(19)23-27-13-22-24(29-23)31(26(35)28-22)14-17-8-10-18(11-9-17)32-16(3)12-21(30-32)25(33)34;;;;/h6-15,17H,16H2,1-5H3,(H,30,37);6-15,17H,5,16H2,1-4H3,(H,30,36);4-13,15H,14H2,1-3H3,(H,28,35)(H,33,34);2*1H4;;1H2/q;;;;;+1;/p-1
InChIKeyGGSPUHHWFTZDNF-UHFFFAOYSA-M
XLogP11.03
TPSA358.08 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.87
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide with MolForge

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Related Compounds

ethyl 2-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 129139548
methane;7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157163912
methane;7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]purin-8-one;2-(2-propan-2-ylphenyl)-7-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157371199
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;methane;(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 157838535
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;2-(5-fluoro-2-imino-1-pyridinyl)-2-imino-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 158322081
2-[2-(1-hydroxycyclopropyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-7H-purin-8-one;oxolane
CID 158619529
2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159800036
CID 160593270
CID 160593270
2-(2-cyclopropylphenyl)-7-[[4-[5-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(1-hydroxyethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 4-[1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
CID 161891246
ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 129139521
ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate
CID 129139759
5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid
CID 129139794

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide?
The IUPAC name of potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide (CID 158251164) is potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide.
What is the SMILES notation for potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide?
The canonical SMILES for potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide is C.C.CCOC(=O)c1cc(C)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.Cc1cc(C(=O)N(C)C)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cc(C(=O)O)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.[K+].[OH-].
What is the InChIKey of potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide?
The InChIKey is GGSPUHHWFTZDNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N7O2.C28H28N6O3.C26H24N6O3.2CH4.K.H2O/c1-17(2)21-8-6-7-9-22(21)25-29-15-24-26(31-25)34(28(37)30-24)16-19-10-12-20(13-11-19)35-18(3)14-23(32-35)27(36)33(4)5;1-5-37-27(35)23-14-18(4)34(32-23)20-12-10-19(11-13-20)16-33-26-24(30-28(33)36)15-29-25(31-26)22-9-7-6-8-21(22)17(2)3;1-15(2)19-6-4-5-7-20(19)23-27-13-22-24(29-23)31(26(35)28-22)14-17-8-10-18(11-9-17)32-16(3)12-21(30-32)25(33)34;;;;/h6-15,17H,16H2,1-5H3,(H,30,37);6-15,17H,5,16H2,1-4H3,(H,30,36);4-13,15H,14H2,1-3H3,(H,28,35)(H,33,34);2*1H4;;1H2/q;;;;;+1;/p-1.
What are the key properties of potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide?
potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide has a molecular weight of 1548.87 g/mol, XLogP of 11.03, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide is sourced from PubChem (CID 158251164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).