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

C19H22ClN5O2 — CID 4220798

IUPAC1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NC2CCCC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C19H22ClN5O2/c1-23-15-16(22-18(23)21-13-8-4-5-9-13)24(2)19(27)25(17(15)26)11-12-7-3-6-10-14(12)20/h3,6-7,10,13H,4-5,8-9,11H2,1-2H3,(H,21,22)
InChIKeyHXJFSSWTKUPOEQ-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.49
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 4220798) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID4220798
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NC2CCCC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C19H22ClN5O2/c1-23-15-16(22-18(23)21-13-8-4-5-9-13)24(2)19(27)25(17(15)26)11-12-7-3-6-10-14(12)20/h3,6-7,10,13H,4-5,8-9,11H2,1-2H3,(H,21,22)
InChIKeyHXJFSSWTKUPOEQ-UHFFFAOYSA-N
XLogP2.49
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-chlorophenyl)methyl]-8-[[(2R)-1-hydroxypropan-2-yl]amino]-3,7-dimethylpurine-2,6-dione
CID 7007672
2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 59106883
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 1401959
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
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
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 1416639
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione (CID 4220798) is 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione is Cn1c(NC2CCCC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is HXJFSSWTKUPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-23-15-16(22-18(23)21-13-8-4-5-9-13)24(2)19(27)25(17(15)26)11-12-7-3-6-10-14(12)20/h3,6-7,10,13H,4-5,8-9,11H2,1-2H3,(H,21,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione?
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 387.87 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 4220798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).