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

C21H23FN6O2 — CID 11589625

IUPAC8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23FN6O2/c1-3-9-27-19-17(20(29)28(10-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-7-5-6-8-16(14)22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyIFKRZKUTYVNSLN-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.76
Rot. Bonds7

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

8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11589625) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11589625
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23FN6O2/c1-3-9-27-19-17(20(29)28(10-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-7-5-6-8-16(14)22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyIFKRZKUTYVNSLN-UHFFFAOYSA-N
XLogP2.76
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Cvt-6883
CID 11270783
1,3-Diethyl-8-phenylxanthine
CID 1328
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
1H-Purine-2,6,dione, 3,7-dihydro-1-methyl-8-phenyl-3-propyl-
CID 3075952
1H-Purine-2,6,dione, 3,7-dihydro-3-methyl-8-phenyl-1-propyl-
CID 3075953
1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11774068
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11589625) is 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is IFKRZKUTYVNSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-3-9-27-19-17(20(29)28(10-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-7-5-6-8-16(14)22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 410.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11589625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).