9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

C26H33N7O3 — CID 117091571

IUPAC9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCOc1cc(Nc2nc(-c3c(C)nn(C)c3C)nc3c2ncn3C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H33N7O3/c1-15-21(16(2)32(3)31-15)24-29-25(28-17-12-19(34-4)23(36-6)20(13-17)35-5)22-26(30-24)33(14-27-22)18-10-8-7-9-11-18/h12-14,18H,7-11H2,1-6H3,(H,28,29,30)
InChIKeyWJYSEOSVIJDRBI-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.12
Rot. Bonds7

About 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (PubChem CID 117091571) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.

Molecular Properties

Compound Name9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
PubChem CID117091571
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCOc1cc(Nc2nc(-c3c(C)nn(C)c3C)nc3c2ncn3C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H33N7O3/c1-15-21(16(2)32(3)31-15)24-29-25(28-17-12-19(34-4)23(36-6)20(13-17)35-5)22-26(30-24)33(14-27-22)18-10-8-7-9-11-18/h12-14,18H,7-11H2,1-6H3,(H,28,29,30)
InChIKeyWJYSEOSVIJDRBI-UHFFFAOYSA-N
XLogP5.12
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The IUPAC name of 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (CID 117091571) is 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.
What is the SMILES notation for 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The canonical SMILES for 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is COc1cc(Nc2nc(-c3c(C)nn(C)c3C)nc3c2ncn3C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The InChIKey is WJYSEOSVIJDRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-15-21(16(2)32(3)31-15)24-29-25(28-17-12-19(34-4)23(36-6)20(13-17)35-5)22-26(30-24)33(14-27-22)18-10-8-7-9-11-18/h12-14,18H,7-11H2,1-6H3,(H,28,29,30).
What are the key properties of 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine has a molecular weight of 491.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is sourced from PubChem (CID 117091571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).