7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione

C20H27ClN6O3 — CID 2979849

IUPAC7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H27ClN6O3/c1-24(2)10-6-9-22-19-23-17-16(18(28)26(4)20(29)25(17)3)27(19)12-13-11-14(30-5)7-8-15(13)21/h7-8,11H,6,9-10,12H2,1-5H3,(H,22,23)
InChIKeyIDDWWADKKFJVFN-UHFFFAOYSA-N
MW434.93 g/mol
LogP1.51
Rot. Bonds8

About 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 2979849) has the molecular formula C20H27ClN6O3 and a molecular weight of 434.93 g/mol. Its IUPAC name is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID2979849
Molecular FormulaC20H27ClN6O3
Molecular Weight434.93 g/mol
Exact Mass434.18
IUPAC Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H27ClN6O3/c1-24(2)10-6-9-22-19-23-17-16(18(28)26(4)20(29)25(17)3)27(19)12-13-11-14(30-5)7-8-15(13)21/h7-8,11H,6,9-10,12H2,1-5H3,(H,22,23)
InChIKeyIDDWWADKKFJVFN-UHFFFAOYSA-N
XLogP1.51
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione (CID 2979849) is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione is COc1ccc(Cl)c(Cn2c(NCCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IDDWWADKKFJVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O3/c1-24(2)10-6-9-22-19-23-17-16(18(28)26(4)20(29)25(17)3)27(19)12-13-11-14(30-5)7-8-15(13)21/h7-8,11H,6,9-10,12H2,1-5H3,(H,22,23).
What are the key properties of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 434.93 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[3-(dimethylamino)propylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2979849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).