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

C17H21ClN6O3 — CID 4031467

IUPAC8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H21ClN6O3/c1-22-14-13(15(25)23(2)17(22)26)24(16(21-14)20-7-6-19)9-10-8-11(27-3)4-5-12(10)18/h4-5,8H,6-7,9,19H2,1-3H3,(H,20,21)
InChIKeyNHRMHZGIRQEFDN-UHFFFAOYSA-N
MW392.85 g/mol
LogP0.51
Rot. Bonds6

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

8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4031467) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4031467
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H21ClN6O3/c1-22-14-13(15(25)23(2)17(22)26)24(16(21-14)20-7-6-19)9-10-8-11(27-3)4-5-12(10)18/h4-5,8H,6-7,9,19H2,1-3H3,(H,20,21)
InChIKeyNHRMHZGIRQEFDN-UHFFFAOYSA-N
XLogP0.51
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 4031467) is 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(Cl)c(Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NHRMHZGIRQEFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c1-22-14-13(15(25)23(2)17(22)26)24(16(21-14)20-7-6-19)9-10-8-11(27-3)4-5-12(10)18/h4-5,8H,6-7,9,19H2,1-3H3,(H,20,21).
What are the key properties of 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 392.85 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4031467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).