6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine

C22H33N7 — CID 117091762

IUPAC6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine
SMILESCC(C)N(CCNc1ncnc2c1nc(Nc1ccccc1)n2C(C)C)C(C)C
InChIInChI=1S/C22H33N7/c1-15(2)28(16(3)4)13-12-23-20-19-21(25-14-24-20)29(17(5)6)22(27-19)26-18-10-8-7-9-11-18/h7-11,14-17H,12-13H2,1-6H3,(H,26,27)(H,23,24,25)
InChIKeyALEUAUBJIYNATQ-UHFFFAOYSA-N
MW395.56 g/mol
LogP4.68
Rot. Bonds9

About 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine

6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine (PubChem CID 117091762) has the molecular formula C22H33N7 and a molecular weight of 395.56 g/mol. Its IUPAC name is 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine.

Molecular Properties

Compound Name6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine
PubChem CID117091762
Molecular FormulaC22H33N7
Molecular Weight395.56 g/mol
Exact Mass395.28
IUPAC Name6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine
SMILESCC(C)N(CCNc1ncnc2c1nc(Nc1ccccc1)n2C(C)C)C(C)C
InChIInChI=1S/C22H33N7/c1-15(2)28(16(3)4)13-12-23-20-19-21(25-14-24-20)29(17(5)6)22(27-19)26-18-10-8-7-9-11-18/h7-11,14-17H,12-13H2,1-6H3,(H,26,27)(H,23,24,25)
InChIKeyALEUAUBJIYNATQ-UHFFFAOYSA-N
XLogP4.68
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine?
The IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine (CID 117091762) is 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine.
What is the SMILES notation for 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine?
The canonical SMILES for 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine is CC(C)N(CCNc1ncnc2c1nc(Nc1ccccc1)n2C(C)C)C(C)C.
What is the InChIKey of 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine?
The InChIKey is ALEUAUBJIYNATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7/c1-15(2)28(16(3)4)13-12-23-20-19-21(25-14-24-20)29(17(5)6)22(27-19)26-18-10-8-7-9-11-18/h7-11,14-17H,12-13H2,1-6H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine?
6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine has a molecular weight of 395.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine is sourced from PubChem (CID 117091762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).