bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium

C46H44F6N12O5P+ — CID 88920061

IUPACbis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium
SMILESO=CCCC1N=C(C2CC2)Nc2c1nc(-c1cnn(Cc3cccc(C(F)(F)F)c3)c1)n2CO[P+](=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1NC(C1CC1)=NC2CCC=O
InChIInChI=1S/C46H44F6N12O5P/c47-45(48,49)33-7-1-5-27(17-33)21-61-23-31(19-53-61)41-57-37-35(9-3-15-65)55-39(29-11-12-29)59-43(37)63(41)25-68-70(67)69-26-64-42(58-38-36(10-4-16-66)56-40(30-13-14-30)60-44(38)64)32-20-54-62(24-32)22-28-6-2-8-34(18-28)46(50,51)52/h1-2,5-8,15-20,23-24,29-30,35-36H,3-4,9-14,21-22,25-26H2,(H,55,59)(H,56,60)/q+1
InChIKeyDKRSYCIHJCMKFO-UHFFFAOYSA-N
MW989.90 g/mol
LogP9.76
Rot. Bonds20

About bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium

bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium (PubChem CID 88920061) has the molecular formula C46H44F6N12O5P+ and a molecular weight of 989.90 g/mol. Its IUPAC name is bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium
PubChem CID88920061
Molecular FormulaC46H44F6N12O5P+
Molecular Weight989.90 g/mol
Exact Mass989.32
IUPAC Namebis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium
SMILESO=CCCC1N=C(C2CC2)Nc2c1nc(-c1cnn(Cc3cccc(C(F)(F)F)c3)c1)n2CO[P+](=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1NC(C1CC1)=NC2CCC=O
InChIInChI=1S/C46H44F6N12O5P/c47-45(48,49)33-7-1-5-27(17-33)21-61-23-31(19-53-61)41-57-37-35(9-3-15-65)55-39(29-11-12-29)59-43(37)63(41)25-68-70(67)69-26-64-42(58-38-36(10-4-16-66)56-40(30-13-14-30)60-44(38)64)32-20-54-62(24-32)22-28-6-2-8-34(18-28)46(50,51)52/h1-2,5-8,15-20,23-24,29-30,35-36H,3-4,9-14,21-22,25-26H2,(H,55,59)(H,56,60)/q+1
InChIKeyDKRSYCIHJCMKFO-UHFFFAOYSA-N
XLogP9.76
TPSA189.73 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.90
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate
CID 123949381
3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one
CID 159027206
1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344331
1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate
CID 166979964
2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
CID 136631839
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19556366
1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
CID 79001292
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 136657206
[4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 87167989
2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 56725314

Frequently Asked Questions

What is the IUPAC name of bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium?
The IUPAC name of bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium (CID 88920061) is bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium?
The canonical SMILES for bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium is O=CCCC1N=C(C2CC2)Nc2c1nc(-c1cnn(Cc3cccc(C(F)(F)F)c3)c1)n2CO[P+](=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1NC(C1CC1)=NC2CCC=O.
What is the InChIKey of bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium?
The InChIKey is DKRSYCIHJCMKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F6N12O5P/c47-45(48,49)33-7-1-5-27(17-33)21-61-23-31(19-53-61)41-57-37-35(9-3-15-65)55-39(29-11-12-29)59-43(37)63(41)25-68-70(67)69-26-64-42(58-38-36(10-4-16-66)56-40(30-13-14-30)60-44(38)64)32-20-54-62(24-32)22-28-6-2-8-34(18-28)46(50,51)52/h1-2,5-8,15-20,23-24,29-30,35-36H,3-4,9-14,21-22,25-26H2,(H,55,59)(H,56,60)/q+1.
What are the key properties of bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium?
bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium has a molecular weight of 989.90 g/mol, XLogP of 9.76, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 88920061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).