8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

C28H29F3N6O4 — CID 69029783

IUPAC8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C28H29F3N6O4/c1-3-11-35-25-23(26(39)36(12-4-2)27(35)40)33-24(34-25)18-5-10-21(32-14-18)41-16-17-13-22(38)37(15-17)20-8-6-19(7-9-20)28(29,30)31/h5-10,14,17H,3-4,11-13,15-16H2,1-2H3,(H,33,34)
InChIKeyBZMGFDQWTZVROK-UHFFFAOYSA-N
MW570.57 g/mol
LogP4.22
Rot. Bonds9

About 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 69029783) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID69029783
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C28H29F3N6O4/c1-3-11-35-25-23(26(39)36(12-4-2)27(35)40)33-24(34-25)18-5-10-21(32-14-18)41-16-17-13-22(38)37(15-17)20-8-6-19(7-9-20)28(29,30)31/h5-10,14,17H,3-4,11-13,15-16H2,1-2H3,(H,33,34)
InChIKeyBZMGFDQWTZVROK-UHFFFAOYSA-N
XLogP4.22
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-[4-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66899873
1-{6-[4-(6-fluoro-1H-benzoimidazol-2-yl)-phenoxy]-pyridin-3-yl}-1,7,9-triaza-spiro[4.5]decane-6,8,10-trione
CID 44444582
8-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 76325371
2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-pyridin-2-yloxy]-N-(4-iodo-phenyl)-acetamide
CID 10175278
2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-N-(4-trifluoromethyl-phenyl)-acetamide
CID 10792296
8-{4-[1-(4-Fluorophenyl)-5-oxo-pyrrolidin-3-ylmethoxy]phenyl}-1,3-dipropyl-3,7-dihydropurine-2,6-dione
CID 57988776
8-[6-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]pyridin-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894029
8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894103
8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894143
8-[6-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69029798
8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69031242
CID 136414902
CID 136414902

Frequently Asked Questions

What is the IUPAC name of 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 69029783) is 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is BZMGFDQWTZVROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-3-11-35-25-23(26(39)36(12-4-2)27(35)40)33-24(34-25)18-5-10-21(32-14-18)41-16-17-13-22(38)37(15-17)20-8-6-19(7-9-20)28(29,30)31/h5-10,14,17H,3-4,11-13,15-16H2,1-2H3,(H,33,34).
What are the key properties of 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 570.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 69029783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).