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

C27H29FN6O4 — CID 69031242

IUPAC8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C27H29FN6O4/c1-3-10-32-25-23(26(36)33(11-4-2)27(32)37)30-24(31-25)18-8-9-21(29-14-18)38-16-17-12-22(35)34(15-17)20-7-5-6-19(28)13-20/h5-9,13-14,17H,3-4,10-12,15-16H2,1-2H3,(H,30,31)
InChIKeyVESWEOVBAAYQLB-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.34
Rot. Bonds9

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

8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 69031242) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID69031242
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C27H29FN6O4/c1-3-10-32-25-23(26(36)33(11-4-2)27(32)37)30-24(31-25)18-8-9-21(29-14-18)38-16-17-12-22(35)34(15-17)20-7-5-6-19(28)13-20/h5-9,13-14,17H,3-4,10-12,15-16H2,1-2H3,(H,30,31)
InChIKeyVESWEOVBAAYQLB-UHFFFAOYSA-N
XLogP3.34
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 69031242) is 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is VESWEOVBAAYQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-3-10-32-25-23(26(36)33(11-4-2)27(32)37)30-24(31-25)18-8-9-21(29-14-18)38-16-17-12-22(35)34(15-17)20-7-5-6-19(28)13-20/h5-9,13-14,17H,3-4,10-12,15-16H2,1-2H3,(H,30,31).
What are the key properties of 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 520.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 69031242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).