(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid

C24H26F3N7O3 — CID 136630978

IUPAC(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid
SMILESCCCN(c1nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)[nH]1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H26F3N7O3/c1-4-8-34(18(13(2)3)22(36)37)23-31-20-17(21(35)32-23)29-19(30-20)15-10-28-33(12-15)11-14-6-5-7-16(9-14)24(25,26)27/h5-7,9-10,12-13,18H,4,8,11H2,1-3H3,(H,36,37)(H2,29,30,31,32,35)/t18-/m0/s1
InChIKeyUSNFSIKVIOSGKQ-SFHVURJKSA-N
MW517.51 g/mol
LogP3.90
Rot. Bonds9

About (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid

(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid (PubChem CID 136630978) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid
PubChem CID136630978
Molecular FormulaC24H26F3N7O3
Molecular Weight517.51 g/mol
Exact Mass517.20
IUPAC Name(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid
SMILESCCCN(c1nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)[nH]1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H26F3N7O3/c1-4-8-34(18(13(2)3)22(36)37)23-31-20-17(21(35)32-23)29-19(30-20)15-10-28-33(12-15)11-14-6-5-7-16(9-14)24(25,26)27/h5-7,9-10,12-13,18H,4,8,11H2,1-3H3,(H,36,37)(H2,29,30,31,32,35)/t18-/m0/s1
InChIKeyUSNFSIKVIOSGKQ-SFHVURJKSA-N
XLogP3.90
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913580
2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
CID 136631839
5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 155669475
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
9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 136657206
8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one
CID 46913175
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-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one
CID 139476409
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-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid?
The IUPAC name of (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) is (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid is CCCN(c1nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)[nH]1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid?
The InChIKey is USNFSIKVIOSGKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c1-4-8-34(18(13(2)3)22(36)37)23-31-20-17(21(35)32-23)29-19(30-20)15-10-28-33(12-15)11-14-6-5-7-16(9-14)24(25,26)27/h5-7,9-10,12-13,18H,4,8,11H2,1-3H3,(H,36,37)(H2,29,30,31,32,35)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid?
(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid has a molecular weight of 517.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid is sourced from PubChem (CID 136630978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).