1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione

C21H22ClFN6O2 — CID 16855045

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C(C)C)n1
InChIInChI=1S/C21H22ClFN6O2/c1-11(2)28-17-18(24-20(28)29-13(4)9-12(3)25-29)26(5)21(31)27(19(17)30)10-14-15(22)7-6-8-16(14)23/h6-9,11H,10H2,1-5H3
InChIKeyJHBXTIFZTHNGPZ-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.12
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione

1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 16855045) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
PubChem CID16855045
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C(C)C)n1
InChIInChI=1S/C21H22ClFN6O2/c1-11(2)28-17-18(24-20(28)29-13(4)9-12(3)25-29)26(5)21(31)27(19(17)30)10-14-15(22)7-6-8-16(14)23/h6-9,11H,10H2,1-5H3
InChIKeyJHBXTIFZTHNGPZ-UHFFFAOYSA-N
XLogP3.12
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484879
8-(3,5-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione
CID 16855027
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16855444
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4971772
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 3902792
2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 16855469
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3943045
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 2948513
(7R)-9-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106284

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione (CID 16855045) is 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C(C)C)n1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is JHBXTIFZTHNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-11(2)28-17-18(24-20(28)29-13(4)9-12(3)25-29)26(5)21(31)27(19(17)30)10-14-15(22)7-6-8-16(14)23/h6-9,11H,10H2,1-5H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 444.90 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 16855045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).