3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one

C27H35F3N6O2 — CID 139476409

IUPAC3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one
SMILESCCCN1CN(CC)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C(CC)OC(C)C)c2C1=O
InChIInChI=1S/C27H35F3N6O2/c1-6-12-34-17-33(8-3)25-23(26(34)37)36(22(7-2)38-18(4)5)24(32-25)20-14-31-35(16-20)15-19-10-9-11-21(13-19)27(28,29)30/h9-11,13-14,16,18,22H,6-8,12,15,17H2,1-5H3
InChIKeyHUXGDVYZAYDXCK-UHFFFAOYSA-N
MW532.61 g/mol
LogP5.80
Rot. Bonds10

About 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one

3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one (PubChem CID 139476409) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one.

Molecular Properties

Compound Name3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one
PubChem CID139476409
Molecular FormulaC27H35F3N6O2
Molecular Weight532.61 g/mol
Exact Mass532.28
IUPAC Name3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one
SMILESCCCN1CN(CC)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C(CC)OC(C)C)c2C1=O
InChIInChI=1S/C27H35F3N6O2/c1-6-12-34-17-33(8-3)25-23(26(34)37)36(22(7-2)38-18(4)5)24(32-25)20-14-31-35(16-20)15-19-10-9-11-21(13-19)27(28,29)30/h9-11,13-14,16,18,22H,6-8,12,15,17H2,1-5H3
InChIKeyHUXGDVYZAYDXCK-UHFFFAOYSA-N
XLogP5.80
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
[1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate
CID 66630709
4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid
CID 66813463
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
[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
1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
CID 139477192
(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid
CID 136630978
1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate
CID 136502871
S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
CID 170727480
[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate
CID 123949381
1-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one?
The IUPAC name of 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one (CID 139476409) is 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one.
What is the SMILES notation for 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one?
The canonical SMILES for 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one is CCCN1CN(CC)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C(CC)OC(C)C)c2C1=O.
What is the InChIKey of 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one?
The InChIKey is HUXGDVYZAYDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-6-12-34-17-33(8-3)25-23(26(34)37)36(22(7-2)38-18(4)5)24(32-25)20-14-31-35(16-20)15-19-10-9-11-21(13-19)27(28,29)30/h9-11,13-14,16,18,22H,6-8,12,15,17H2,1-5H3.
What are the key properties of 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one?
3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one has a molecular weight of 532.61 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one is sourced from PubChem (CID 139476409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).