1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione

C20H23Cl2N5O3 — CID 129249426

IUPAC1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NC2CCC(C)(O)C2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C20H23Cl2N5O3/c1-20(30)7-6-12(9-20)23-18-24-16-15(25(18)2)17(28)27(19(29)26(16)3)10-11-4-5-13(21)14(22)8-11/h4-5,8,12,30H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyGVMUTVKYSZOIFV-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.50
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249426) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione
PubChem CID129249426
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NC2CCC(C)(O)C2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C20H23Cl2N5O3/c1-20(30)7-6-12(9-20)23-18-24-16-15(25(18)2)17(28)27(19(29)26(16)3)10-11-4-5-13(21)14(22)8-11/h4-5,8,12,30H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyGVMUTVKYSZOIFV-UHFFFAOYSA-N
XLogP2.50
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

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-(pyrrolidin-3-ylamino)purine-2,6-dione
CID 129269232
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129249844
(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 145335932
1-[(3,4-dichlorophenyl)methyl]-8-[[(3S)-3-[hydroxy(methoxy)methyl]cyclohexyl]amino]-3,7-dimethylpurine-2,6-dione
CID 145335851
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
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]amino]propanenitrile
CID 129249568
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
CID 129269242
(1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 129250297

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione (CID 129249426) is 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione is Cn1c(NC2CCC(C)(O)C2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GVMUTVKYSZOIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O3/c1-20(30)7-6-12(9-20)23-18-24-16-15(25(18)2)17(28)27(19(29)26(16)3)10-11-4-5-13(21)14(22)8-11/h4-5,8,12,30H,6-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 452.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).