2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine

C26H33N7 — CID 16746000

IUPAC2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(N(C)c3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21
InChIInChI=1S/C26H33N7/c1-20(2)33-19-27-23-24(31(5)22-14-10-7-11-15-22)28-26(29-25(23)33)32(17-16-30(3)4)18-21-12-8-6-9-13-21/h6-15,19-20H,16-18H2,1-5H3
InChIKeyNODXLMGAZSOUEJ-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.74
Rot. Bonds9

About 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine

2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine (PubChem CID 16746000) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
PubChem CID16746000
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(N(C)c3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21
InChIInChI=1S/C26H33N7/c1-20(2)33-19-27-23-24(31(5)22-14-10-7-11-15-22)28-26(29-25(23)33)32(17-16-30(3)4)18-21-12-8-6-9-13-21/h6-15,19-20H,16-18H2,1-5H3
InChIKeyNODXLMGAZSOUEJ-UHFFFAOYSA-N
XLogP4.74
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine (CID 16746000) is 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(N(C)c3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21.
What is the InChIKey of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is NODXLMGAZSOUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-20(2)33-19-27-23-24(31(5)22-14-10-7-11-15-22)28-26(29-25(23)33)32(17-16-30(3)4)18-21-12-8-6-9-13-21/h6-15,19-20H,16-18H2,1-5H3.
What are the key properties of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 443.60 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-methyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 16746000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).