9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C23H32N6O3 — CID 117088087

IUPAC9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCCCNc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2c1ncn2C1CCCCC1
InChIInChI=1S/C23H32N6O3/c1-5-11-24-21-19-22(29(14-25-19)16-9-7-6-8-10-16)28-23(27-21)26-15-12-17(30-2)20(32-4)18(13-15)31-3/h12-14,16H,5-11H2,1-4H3,(H2,24,26,27,28)
InChIKeyVOXOZJCIFLEMOK-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.92
Rot. Bonds9

About 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117088087) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117088087
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCCCNc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2c1ncn2C1CCCCC1
InChIInChI=1S/C23H32N6O3/c1-5-11-24-21-19-22(29(14-25-19)16-9-7-6-8-10-16)28-23(27-21)26-15-12-17(30-2)20(32-4)18(13-15)31-3/h12-14,16H,5-11H2,1-4H3,(H2,24,26,27,28)
InChIKeyVOXOZJCIFLEMOK-UHFFFAOYSA-N
XLogP4.92
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117088087) is 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is CCCNc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2c1ncn2C1CCCCC1.
What is the InChIKey of 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is VOXOZJCIFLEMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-5-11-24-21-19-22(29(14-25-19)16-9-7-6-8-10-16)28-23(27-21)26-15-12-17(30-2)20(32-4)18(13-15)31-3/h12-14,16H,5-11H2,1-4H3,(H2,24,26,27,28).
What are the key properties of 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 440.55 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117088087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).