ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate

C29H37F3N6O6 — CID 153341665

IUPACethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
SMILESCC.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O
InChIInChI=1S/C27H31F3N6O6.C2H6/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30;1-2/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3;1-2H3
InChIKeyXTLPPRIRBJTWLE-UHFFFAOYSA-N
MW622.65 g/mol
LogP4.39
Rot. Bonds12

About ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate

ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate (PubChem CID 153341665) has the molecular formula C29H37F3N6O6 and a molecular weight of 622.65 g/mol. Its IUPAC name is ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate.

Molecular Properties

Compound Nameethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
PubChem CID153341665
Molecular FormulaC29H37F3N6O6
Molecular Weight622.65 g/mol
Exact Mass622.27
IUPAC Nameethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
SMILESCC.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O
InChIInChI=1S/C27H31F3N6O6.C2H6/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30;1-2/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3;1-2H3
InChIKeyXTLPPRIRBJTWLE-UHFFFAOYSA-N
XLogP4.39
TPSA124.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate with MolForge

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Related Compounds

Cvt-6883
CID 11270783
1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11774068
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 9822488
A2B receptor antagonist 1
CID 9821879
8-(1-(2-chloro-5-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 9870396
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 9890439
8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-butyl-1H-purine-2,6(3H,7H)-dione
CID 10150517
1-Propyl-8-[1-(3-trifluoromethyl-benzyl)-1H-pyrazol-4-yl]-3,7-dihydro-purine-2,6-dione
CID 10158974
8-(1-benzyl-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 10308937
8-(1-(2-methylbenzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11495161
8-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11495641
8-(1-(2,4,6-trifluorobenzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11496023

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
The IUPAC name of ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate (CID 153341665) is ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate.
What is the SMILES notation for ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
The canonical SMILES for ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate is CC.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O.
What is the InChIKey of ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
The InChIKey is XTLPPRIRBJTWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O6.C2H6/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30;1-2/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate has a molecular weight of 622.65 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate is sourced from PubChem (CID 153341665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).