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

C25H27F2N7O3 — CID 66894703

IUPAC8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5F)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C25H27F2N7O3/c1-3-7-32-23-21(24(36)33(8-4-2)25(32)37)29-22(30-23)16-11-28-31(14-16)12-15-9-20(35)34(13-15)19-6-5-17(26)10-18(19)27/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,29,30)
InChIKeyIKRWEWWDBCHRPY-UHFFFAOYSA-N
MW511.53 g/mol
LogP2.90
Rot. Bonds8

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

8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66894703) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66894703
Molecular FormulaC25H27F2N7O3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC Name8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5F)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C25H27F2N7O3/c1-3-7-32-23-21(24(36)33(8-4-2)25(32)37)29-22(30-23)16-11-28-31(14-16)12-15-9-20(35)34(13-15)19-6-5-17(26)10-18(19)27/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,29,30)
InChIKeyIKRWEWWDBCHRPY-UHFFFAOYSA-N
XLogP2.90
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66894703) is 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5F)C4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is IKRWEWWDBCHRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-3-7-32-23-21(24(36)33(8-4-2)25(32)37)29-22(30-23)16-11-28-31(14-16)12-15-9-20(35)34(13-15)19-6-5-17(26)10-18(19)27/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,29,30).
What are the key properties of 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 511.53 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66894703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).