4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid

C26H27F3N6O6 — CID 66820485

IUPAC4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CCC(=O)O)n(CC)c1=O
InChIInChI=1S/C26H27F3N6O6/c1-3-10-34-24(39)21-23(33(4-2)25(34)40)31-22(35(21)15-41-20(38)9-8-19(36)37)17-12-30-32(14-17)13-16-6-5-7-18(11-16)26(27,28)29/h5-7,11-12,14H,3-4,8-10,13,15H2,1-2H3,(H,36,37)
InChIKeyMBGAEWZRWVUJQQ-UHFFFAOYSA-N
MW576.53 g/mol
LogP3.09
Rot. Bonds11

About 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid

4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid (PubChem CID 66820485) has the molecular formula C26H27F3N6O6 and a molecular weight of 576.53 g/mol. Its IUPAC name is 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid
PubChem CID66820485
Molecular FormulaC26H27F3N6O6
Molecular Weight576.53 g/mol
Exact Mass576.19
IUPAC Name4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CCC(=O)O)n(CC)c1=O
InChIInChI=1S/C26H27F3N6O6/c1-3-10-34-24(39)21-23(33(4-2)25(34)40)31-22(35(21)15-41-20(38)9-8-19(36)37)17-12-30-32(14-17)13-16-6-5-7-18(11-16)26(27,28)29/h5-7,11-12,14H,3-4,8-10,13,15H2,1-2H3,(H,36,37)
InChIKeyMBGAEWZRWVUJQQ-UHFFFAOYSA-N
XLogP3.09
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-(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-[(2,4-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
1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione
CID 11508923
8-(1-benzyl-1H-pyrazol-4-yl)-1,3-dibutyl-1H-purine-2,6(3H,7H)-dione
CID 11524593

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid (CID 66820485) is 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CCC(=O)O)n(CC)c1=O.
What is the InChIKey of 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is MBGAEWZRWVUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O6/c1-3-10-34-24(39)21-23(33(4-2)25(34)40)31-22(35(21)15-41-20(38)9-8-19(36)37)17-12-30-32(14-17)13-16-6-5-7-18(11-16)26(27,28)29/h5-7,11-12,14H,3-4,8-10,13,15H2,1-2H3,(H,36,37).
What are the key properties of 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid?
4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 576.53 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 66820485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).