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

C24H26FN7O3 — CID 66892867

IUPAC3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5)C4)c3)nc2n(CC)c1=O
InChIInChI=1S/C24H26FN7O3/c1-3-9-31-23(34)20-22(30(4-2)24(31)35)28-21(27-20)16-11-26-29(14-16)12-15-10-19(33)32(13-15)18-7-5-17(25)6-8-18/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3,(H,27,28)
InChIKeyGXVKDCNQDTTWDB-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.37
Rot. Bonds7

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

3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (PubChem CID 66892867) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
PubChem CID66892867
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5)C4)c3)nc2n(CC)c1=O
InChIInChI=1S/C24H26FN7O3/c1-3-9-31-23(34)20-22(30(4-2)24(31)35)28-21(27-20)16-11-26-29(14-16)12-15-10-19(33)32(13-15)18-7-5-17(25)6-8-18/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3,(H,27,28)
InChIKeyGXVKDCNQDTTWDB-UHFFFAOYSA-N
XLogP2.37
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (CID 66892867) is 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5)C4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is GXVKDCNQDTTWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-3-9-31-23(34)20-22(30(4-2)24(31)35)28-21(27-20)16-11-26-29(14-16)12-15-10-19(33)32(13-15)18-7-5-17(25)6-8-18/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3,(H,27,28).
What are the key properties of 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 479.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 66892867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).