2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid

C22H22F3N7O3 — CID 136631839

IUPAC2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
SMILESCCCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc(N(C)CC(=O)O)[nH]c(=O)c21
InChIInChI=1S/C22H22F3N7O3/c1-3-7-32-17-18(28-21(29-20(17)35)30(2)12-16(33)34)27-19(32)14-9-26-31(11-14)10-13-5-4-6-15(8-13)22(23,24)25/h4-6,8-9,11H,3,7,10,12H2,1-2H3,(H,33,34)(H,28,29,35)
InChIKeyCKILOFPUZIBBDA-UHFFFAOYSA-N
MW489.46 g/mol
LogP2.98
Rot. Bonds8

About 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid

2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid (PubChem CID 136631839) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
PubChem CID136631839
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
SMILESCCCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc(N(C)CC(=O)O)[nH]c(=O)c21
InChIInChI=1S/C22H22F3N7O3/c1-3-7-32-17-18(28-21(29-20(17)35)30(2)12-16(33)34)27-19(32)14-9-26-31(11-14)10-13-5-4-6-15(8-13)22(23,24)25/h4-6,8-9,11H,3,7,10,12H2,1-2H3,(H,33,34)(H,28,29,35)
InChIKeyCKILOFPUZIBBDA-UHFFFAOYSA-N
XLogP2.98
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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
1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272
S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
CID 170727480
1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate
CID 136502871
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
5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 155669475
2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one
CID 136652910
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
[[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid
CID 161101607
[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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid (CID 136631839) is 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid is CCCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc(N(C)CC(=O)O)[nH]c(=O)c21.
What is the InChIKey of 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid?
The InChIKey is CKILOFPUZIBBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-3-7-32-17-18(28-21(29-20(17)35)30(2)12-16(33)34)27-19(32)14-9-26-31(11-14)10-13-5-4-6-15(8-13)22(23,24)25/h4-6,8-9,11H,3,7,10,12H2,1-2H3,(H,33,34)(H,28,29,35).
What are the key properties of 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid?
2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid has a molecular weight of 489.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid is sourced from PubChem (CID 136631839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).