8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C17H15Cl2N7O2 — CID 129249668

IUPAC8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(-n2ccc(N)n2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C17H15Cl2N7O2/c1-23-13-14(21-16(23)26-6-5-12(20)22-26)24(2)17(28)25(15(13)27)8-9-3-4-10(18)11(19)7-9/h3-7H,8H2,1-2H3,(H2,20,22)
InChIKeyCTRMOSHOEHQRTE-UHFFFAOYSA-N
MW420.26 g/mol
LogP1.56
Rot. Bonds3

About 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249668) has the molecular formula C17H15Cl2N7O2 and a molecular weight of 420.26 g/mol. Its IUPAC name is 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249668
Molecular FormulaC17H15Cl2N7O2
Molecular Weight420.26 g/mol
Exact Mass419.07
IUPAC Name8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(-n2ccc(N)n2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C17H15Cl2N7O2/c1-23-13-14(21-16(23)26-6-5-12(20)22-26)24(2)17(28)25(15(13)27)8-9-3-4-10(18)11(19)7-9/h3-7H,8H2,1-2H3,(H2,20,22)
InChIKeyCTRMOSHOEHQRTE-UHFFFAOYSA-N
XLogP1.56
TPSA105.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,7-dimethylpurine-2,6-dione
CID 7006959
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
CID 129249996
3-[(3,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3725193
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
CID 129269242
1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 129249905

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249668) is 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(-n2ccc(N)n2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is CTRMOSHOEHQRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N7O2/c1-23-13-14(21-16(23)26-6-5-12(20)22-26)24(2)17(28)25(15(13)27)8-9-3-4-10(18)11(19)7-9/h3-7H,8H2,1-2H3,(H2,20,22).
What are the key properties of 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 420.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).