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

C24H23F2N7O3 — CID 22266736

IUPAC8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(F)cc5F)on4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C24H23F2N7O3/c1-3-7-32-22-20(23(34)33(8-4-2)24(32)35)28-21(29-22)14-11-27-31(12-14)13-16-10-19(36-30-16)17-6-5-15(25)9-18(17)26/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,28,29)
InChIKeyLJLZENFIPSTQNU-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.55
Rot. Bonds8

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

8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 22266736) has the molecular formula C24H23F2N7O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID22266736
Molecular FormulaC24H23F2N7O3
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Name8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(F)cc5F)on4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C24H23F2N7O3/c1-3-7-32-22-20(23(34)33(8-4-2)24(32)35)28-21(29-22)14-11-27-31(12-14)13-16-10-19(36-30-16)17-6-5-15(25)9-18(17)26/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,28,29)
InChIKeyLJLZENFIPSTQNU-UHFFFAOYSA-N
XLogP3.55
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 22266736) is 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(F)cc5F)on4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is LJLZENFIPSTQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O3/c1-3-7-32-22-20(23(34)33(8-4-2)24(32)35)28-21(29-22)14-11-27-31(12-14)13-16-10-19(36-30-16)17-6-5-15(25)9-18(17)26/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,28,29).
What are the key properties of 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 495.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 22266736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).