2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one

C24H26F3N7O2 — CID 46913580

IUPAC2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
SMILESCCCn1c(N2CCC[C@H]2CO)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C24H26F3N7O2/c1-2-8-34-22(36)19-21(31-23(34)33-9-4-7-18(33)14-35)30-20(29-19)16-11-28-32(13-16)12-15-5-3-6-17(10-15)24(25,26)27/h3,5-6,10-11,13,18,35H,2,4,7-9,12,14H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyYQQAXJXUQZCQOU-SFHVURJKSA-N
MW501.51 g/mol
LogP3.42
Rot. Bonds7

About 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one

2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one (PubChem CID 46913580) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one.

Molecular Properties

Compound Name2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
PubChem CID46913580
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
SMILESCCCn1c(N2CCC[C@H]2CO)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C24H26F3N7O2/c1-2-8-34-22(36)19-21(31-23(34)33-9-4-7-18(33)14-35)30-20(29-19)16-11-28-32(13-16)12-15-5-3-6-17(10-15)24(25,26)27/h3,5-6,10-11,13,18,35H,2,4,7-9,12,14H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyYQQAXJXUQZCQOU-SFHVURJKSA-N
XLogP3.42
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272
8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one
CID 46913175
5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 155669475
(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-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene
CID 143868257
1,3-dipropyl-8-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
CID 22266784
8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57429649
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-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 22266779
8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57429646
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
The IUPAC name of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one (CID 46913580) is 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one.
What is the SMILES notation for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
The canonical SMILES for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one is CCCn1c(N2CCC[C@H]2CO)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O.
What is the InChIKey of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
The InChIKey is YQQAXJXUQZCQOU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-2-8-34-22(36)19-21(31-23(34)33-9-4-7-18(33)14-35)30-20(29-19)16-11-28-32(13-16)12-15-5-3-6-17(10-15)24(25,26)27/h3,5-6,10-11,13,18,35H,2,4,7-9,12,14H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one has a molecular weight of 501.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one is sourced from PubChem (CID 46913580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).