6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine

C23H26N6O3 — CID 117093754

IUPAC6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine
SMILESCOc1cc(Nc2nc3c(Nc4ccccc4)ncnc3n2C(C)C)cc(OC)c1OC
InChIInChI=1S/C23H26N6O3/c1-14(2)29-22-19(21(24-13-25-22)26-15-9-7-6-8-10-15)28-23(29)27-16-11-17(30-3)20(32-5)18(12-16)31-4/h6-14H,1-5H3,(H,27,28)(H,24,25,26)
InChIKeyXEBKNELSKDFUOY-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.92
Rot. Bonds8

About 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine

6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine (PubChem CID 117093754) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine.

Molecular Properties

Compound Name6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine
PubChem CID117093754
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine
SMILESCOc1cc(Nc2nc3c(Nc4ccccc4)ncnc3n2C(C)C)cc(OC)c1OC
InChIInChI=1S/C23H26N6O3/c1-14(2)29-22-19(21(24-13-25-22)26-15-9-7-6-8-10-15)28-23(29)27-16-11-17(30-3)20(32-5)18(12-16)31-4/h6-14H,1-5H3,(H,27,28)(H,24,25,26)
InChIKeyXEBKNELSKDFUOY-UHFFFAOYSA-N
XLogP4.92
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine?
The IUPAC name of 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine (CID 117093754) is 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine.
What is the SMILES notation for 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine?
The canonical SMILES for 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine is COc1cc(Nc2nc3c(Nc4ccccc4)ncnc3n2C(C)C)cc(OC)c1OC.
What is the InChIKey of 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine?
The InChIKey is XEBKNELSKDFUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-14(2)29-22-19(21(24-13-25-22)26-15-9-7-6-8-10-15)28-23(29)27-16-11-17(30-3)20(32-5)18(12-16)31-4/h6-14H,1-5H3,(H,27,28)(H,24,25,26).
What are the key properties of 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine?
6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine has a molecular weight of 434.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine is sourced from PubChem (CID 117093754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).