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

C33H29F3N8O5 — CID 69031092

IUPAC3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CNC(=O)C4)c3)nc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C33H29F3N8O5/c1-2-10-43-31(48)25-28(41(32(43)49)11-12-42-29(46)22-8-3-4-9-23(22)30(42)47)40-27(39-25)20-16-38-44(17-20)26(19-14-24(45)37-15-19)18-6-5-7-21(13-18)33(34,35)36/h3-9,13,16-17,19,26H,2,10-12,14-15H2,1H3,(H,37,45)(H,39,40)
InChIKeyABRWUNOEZNQNDZ-UHFFFAOYSA-N
MW674.64 g/mol
LogP3.20
Rot. Bonds9

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

3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (PubChem CID 69031092) has the molecular formula C33H29F3N8O5 and a molecular weight of 674.64 g/mol. Its IUPAC name is 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
PubChem CID69031092
Molecular FormulaC33H29F3N8O5
Molecular Weight674.64 g/mol
Exact Mass674.22
IUPAC Name3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CNC(=O)C4)c3)nc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C33H29F3N8O5/c1-2-10-43-31(48)25-28(41(32(43)49)11-12-42-29(46)22-8-3-4-9-23(22)30(42)47)40-27(39-25)20-16-38-44(17-20)26(19-14-24(45)37-15-19)18-6-5-7-21(13-18)33(34,35)36/h3-9,13,16-17,19,26H,2,10-12,14-15H2,1H3,(H,37,45)(H,39,40)
InChIKeyABRWUNOEZNQNDZ-UHFFFAOYSA-N
XLogP3.20
TPSA156.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (CID 69031092) is 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CNC(=O)C4)c3)nc2n(CCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is ABRWUNOEZNQNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N8O5/c1-2-10-43-31(48)25-28(41(32(43)49)11-12-42-29(46)22-8-3-4-9-23(22)30(42)47)40-27(39-25)20-16-38-44(17-20)26(19-14-24(45)37-15-19)18-6-5-7-21(13-18)33(34,35)36/h3-9,13,16-17,19,26H,2,10-12,14-15H2,1H3,(H,37,45)(H,39,40).
What are the key properties of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 674.64 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 69031092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).