1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione

C22H22ClN5O3 — CID 662386

IUPAC1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C22H22ClN5O3/c1-26-18-19(25-21(26)24-12-14-6-10-17(31-3)11-7-14)27(2)22(30)28(20(18)29)13-15-4-8-16(23)9-5-15/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyIABJLFNKDOFOFZ-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.76
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione

1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione (PubChem CID 662386) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
PubChem CID662386
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C22H22ClN5O3/c1-26-18-19(25-21(26)24-12-14-6-10-17(31-3)11-7-14)27(2)22(30)28(20(18)29)13-15-4-8-16(23)9-5-15/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyIABJLFNKDOFOFZ-UHFFFAOYSA-N
XLogP2.76
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 166527754
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione (CID 662386) is 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione is COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is IABJLFNKDOFOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-26-18-19(25-21(26)24-12-14-6-10-17(31-3)11-7-14)27(2)22(30)28(20(18)29)13-15-4-8-16(23)9-5-15/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 439.90 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 662386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).