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

C28H30FN5O4 — CID 66892028

IUPAC8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC(c4ccc(F)cc4)C4CNC(=O)C4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C28H30FN5O4/c1-3-13-33-26-23(27(36)34(14-4-2)28(33)37)31-25(32-26)18-7-11-21(12-8-18)38-24(19-15-22(35)30-16-19)17-5-9-20(29)10-6-17/h5-12,19,24H,3-4,13-16H2,1-2H3,(H,30,35)(H,31,32)
InChIKeyKAHTWKPRLTWAAG-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.77
Rot. Bonds9

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

8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66892028) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66892028
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC(c4ccc(F)cc4)C4CNC(=O)C4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C28H30FN5O4/c1-3-13-33-26-23(27(36)34(14-4-2)28(33)37)31-25(32-26)18-7-11-21(12-8-18)38-24(19-15-22(35)30-16-19)17-5-9-20(29)10-6-17/h5-12,19,24H,3-4,13-16H2,1-2H3,(H,30,35)(H,31,32)
InChIKeyKAHTWKPRLTWAAG-UHFFFAOYSA-N
XLogP3.77
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66893510
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67302253
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
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
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;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid
CID 87197079
8-[6-[1-(4-fluorophenyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69031030
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 15704365
8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 122418820
N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
CID 23928161
N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 100941473
8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 59648315

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66892028) is 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OC(c4ccc(F)cc4)C4CNC(=O)C4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is KAHTWKPRLTWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-3-13-33-26-23(27(36)34(14-4-2)28(33)37)31-25(32-26)18-7-11-21(12-8-18)38-24(19-15-22(35)30-16-19)17-5-9-20(29)10-6-17/h5-12,19,24H,3-4,13-16H2,1-2H3,(H,30,35)(H,31,32).
What are the key properties of 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 519.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-fluorophenyl)-(5-oxopyrrolidin-3-yl)methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66892028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).