disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide

C120H140ClF14N23Na2O20-2 — CID 159919808

IUPACdisodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide
SMILESCCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCOC(=O)C2CCCCC2)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCCC2)n(CC)c1=O.O=[C-]C1CCCCC1.O=[C-]C1CCCCC1.[2H]CF.[2H]CF.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C30H33F3N6O6.C29H33F3N6O4.C23H22ClF3N6O4.C22H22F3N5O2.2C7H11O.2CH3F.2Na.2H2O/c1-3-13-38-26(40)23-25(37(4-2)28(38)42)35-24(39(23)29(43)45-18-44-27(41)20-10-6-5-7-11-20)21-15-34-36(17-21)16-19-9-8-12-22(14-19)30(31,32)33;1-3-13-37-26(39)23-25(36(4-2)28(37)41)34-24(38(23)18-42-27(40)20-10-6-5-7-11-20)21-15-33-35(17-21)16-19-9-8-12-22(14-19)29(30,31)32;1-3-8-32-20(34)17-19(31(4-2)21(32)35)29-18(33(17)22(36)37-13-24)15-10-28-30(12-15)11-14-6-5-7-16(9-14)23(25,26)27;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*8-6-7-4-2-1-3-5-7;2*1-2;;;;/h8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3;8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*7H,1-5H2;2*1H3;;;2*1H2/q;;;;2*-1;;;2*+1;;/p-2/i;;;;;;2*1D;;;;
InChIKeyATPTUJHVDRGQIE-NHZPPYQGSA-L
MW2574.00 g/mol
LogP15.05
Rot. Bonds33

About disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide

disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide (PubChem CID 159919808) has the molecular formula C120H140ClF14N23Na2O20-2 and a molecular weight of 2574.00 g/mol. Its IUPAC name is disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide.

Molecular Properties

Compound Namedisodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide
PubChem CID159919808
Molecular FormulaC120H140ClF14N23Na2O20-2
Molecular Weight2574.00 g/mol
Exact Mass2572.00
IUPAC Namedisodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide
SMILESCCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCOC(=O)C2CCCCC2)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCCC2)n(CC)c1=O.O=[C-]C1CCCCC1.O=[C-]C1CCCCC1.[2H]CF.[2H]CF.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C30H33F3N6O6.C29H33F3N6O4.C23H22ClF3N6O4.C22H22F3N5O2.2C7H11O.2CH3F.2Na.2H2O/c1-3-13-38-26(40)23-25(37(4-2)28(38)42)35-24(39(23)29(43)45-18-44-27(41)20-10-6-5-7-11-20)21-15-34-36(17-21)16-19-9-8-12-22(14-19)30(31,32)33;1-3-13-37-26(39)23-25(36(4-2)28(37)41)34-24(38(23)18-42-27(40)20-10-6-5-7-11-20)21-15-33-35(17-21)16-19-9-8-12-22(14-19)29(30,31)32;1-3-8-32-20(34)17-19(31(4-2)21(32)35)29-18(33(17)22(36)37-13-24)15-10-28-30(12-15)11-14-6-5-7-16(9-14)23(25,26)27;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*8-6-7-4-2-1-3-5-7;2*1-2;;;;/h8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3;8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*7H,1-5H2;2*1H3;;;2*1H2/q;;;;2*-1;;;2*+1;;/p-2/i;;;;;;2*1D;;;;
InChIKeyATPTUJHVDRGQIE-NHZPPYQGSA-L
XLogP15.05
TPSA512.44 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds33
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002574.00
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide?
The IUPAC name of disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide (CID 159919808) is disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide.
What is the SMILES notation for disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide?
The canonical SMILES for disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide is CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCOC(=O)C2CCCCC2)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCCC2)n(CC)c1=O.O=[C-]C1CCCCC1.O=[C-]C1CCCCC1.[2H]CF.[2H]CF.[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide?
The InChIKey is ATPTUJHVDRGQIE-NHZPPYQGSA-L. The full InChI is InChI=1S/C30H33F3N6O6.C29H33F3N6O4.C23H22ClF3N6O4.C22H22F3N5O2.2C7H11O.2CH3F.2Na.2H2O/c1-3-13-38-26(40)23-25(37(4-2)28(38)42)35-24(39(23)29(43)45-18-44-27(41)20-10-6-5-7-11-20)21-15-34-36(17-21)16-19-9-8-12-22(14-19)30(31,32)33;1-3-13-37-26(39)23-25(36(4-2)28(37)41)34-24(38(23)18-42-27(40)20-10-6-5-7-11-20)21-15-33-35(17-21)16-19-9-8-12-22(14-19)29(30,31)32;1-3-8-32-20(34)17-19(31(4-2)21(32)35)29-18(33(17)22(36)37-13-24)15-10-28-30(12-15)11-14-6-5-7-16(9-14)23(25,26)27;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*8-6-7-4-2-1-3-5-7;2*1-2;;;;/h8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3;8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*7H,1-5H2;2*1H3;;;2*1H2/q;;;;2*-1;;;2*+1;;/p-2/i;;;;;;2*1D;;;;.
What are the key properties of disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide?
disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide has a molecular weight of 2574.00 g/mol, XLogP of 15.05, 33 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexanecarbonyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;cyclohexylmethanone;deuterio(fluoro)methane;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;dihydroxide is sourced from PubChem (CID 159919808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).