8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C25H28FN7O3 — CID 66894243

IUPAC8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C25H28FN7O3/c1-3-8-31-23-21(24(35)32(9-4-2)25(31)36)28-22(29-23)17-12-27-30(15-17)13-16-10-20(34)33(14-16)19-7-5-6-18(26)11-19/h5-7,11-12,15-16H,3-4,8-10,13-14H2,1-2H3,(H,28,29)
InChIKeyNJQBETLWLHQOKN-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.76
Rot. Bonds8

About 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66894243) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66894243
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C25H28FN7O3/c1-3-8-31-23-21(24(35)32(9-4-2)25(31)36)28-22(29-23)17-12-27-30(15-17)13-16-10-20(34)33(14-16)19-7-5-6-18(26)11-19/h5-7,11-12,15-16H,3-4,8-10,13-14H2,1-2H3,(H,28,29)
InChIKeyNJQBETLWLHQOKN-UHFFFAOYSA-N
XLogP2.76
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66894243) is 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is NJQBETLWLHQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-3-8-31-23-21(24(35)32(9-4-2)25(31)36)28-22(29-23)17-12-27-30(15-17)13-16-10-20(34)33(14-16)19-7-5-6-18(26)11-19/h5-7,11-12,15-16H,3-4,8-10,13-14H2,1-2H3,(H,28,29).
What are the key properties of 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 493.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66894243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).