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

C21H22F2N6O2 — CID 11560981

IUPAC8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4c(F)cccc4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H22F2N6O2/c1-3-8-28-19-17(20(30)29(9-4-2)21(28)31)25-18(26-19)13-10-24-27(11-13)12-14-15(22)6-5-7-16(14)23/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,25,26)
InChIKeyQZQKNNNGAPXOFV-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.90
Rot. Bonds7

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

8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11560981) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11560981
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4c(F)cccc4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H22F2N6O2/c1-3-8-28-19-17(20(30)29(9-4-2)21(28)31)25-18(26-19)13-10-24-27(11-13)12-14-15(22)6-5-7-16(14)23/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,25,26)
InChIKeyQZQKNNNGAPXOFV-UHFFFAOYSA-N
XLogP2.90
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11560981) is 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4c(F)cccc4F)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is QZQKNNNGAPXOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-3-8-28-19-17(20(30)29(9-4-2)21(28)31)25-18(26-19)13-10-24-27(11-13)12-14-15(22)6-5-7-16(14)23/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,25,26).
What are the key properties of 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 428.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11560981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).