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6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine

C20H31N9 — CID 117079677

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2ccncn2)nc2c1ncn2C(C)C)C(C)C
InChIInChI=1S/C20H31N9/c1-13(2)28(14(3)4)10-9-22-18-17-19(29(12-24-17)15(5)6)27-20(26-18)25-16-7-8-21-11-23-16/h7-8,11-15H,9-10H2,1-6H3,(H2,21,22,23,25,26,27)
InChIKeyWBJNNIJPLHBIGG-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.47
Rot. Bonds9

About 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine

6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine (PubChem CID 117079677) has the molecular formula C20H31N9 and a molecular weight of 397.53 g/mol. Its IUPAC name is 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine
PubChem CID117079677
Molecular FormulaC20H31N9
Molecular Weight397.53 g/mol
Exact Mass397.27
IUPAC Name6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2ccncn2)nc2c1ncn2C(C)C)C(C)C
InChIInChI=1S/C20H31N9/c1-13(2)28(14(3)4)10-9-22-18-17-19(29(12-24-17)15(5)6)27-20(26-18)25-16-7-8-21-11-23-16/h7-8,11-15H,9-10H2,1-6H3,(H2,21,22,23,25,26,27)
InChIKeyWBJNNIJPLHBIGG-UHFFFAOYSA-N
XLogP3.47
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine (CID 117079677) is 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine is CC(C)N(CCNc1nc(Nc2ccncn2)nc2c1ncn2C(C)C)C(C)C.
What is the InChIKey of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine?
The InChIKey is WBJNNIJPLHBIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N9/c1-13(2)28(14(3)4)10-9-22-18-17-19(29(12-24-17)15(5)6)27-20(26-18)25-16-7-8-21-11-23-16/h7-8,11-15H,9-10H2,1-6H3,(H2,21,22,23,25,26,27).
What are the key properties of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine?
6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine has a molecular weight of 397.53 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine is sourced from PubChem (CID 117079677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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