9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine

C26H30N6O4 — CID 117088217

IUPAC9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1ccc(-c2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(C4CCCCC4)c3n2)cn1
InChIInChI=1S/C26H30N6O4/c1-33-19-12-17(13-20(34-2)23(19)36-4)29-25-22-26(32(15-28-22)18-8-6-5-7-9-18)31-24(30-25)16-10-11-21(35-3)27-14-16/h10-15,18H,5-9H2,1-4H3,(H,29,30,31)
InChIKeyVURZBGBLLHJWEV-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.17
Rot. Bonds8

About 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine

9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine (PubChem CID 117088217) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine
PubChem CID117088217
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1ccc(-c2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(C4CCCCC4)c3n2)cn1
InChIInChI=1S/C26H30N6O4/c1-33-19-12-17(13-20(34-2)23(19)36-4)29-25-22-26(32(15-28-22)18-8-6-5-7-9-18)31-24(30-25)16-10-11-21(35-3)27-14-16/h10-15,18H,5-9H2,1-4H3,(H,29,30,31)
InChIKeyVURZBGBLLHJWEV-UHFFFAOYSA-N
XLogP5.17
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The IUPAC name of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine (CID 117088217) is 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine.
What is the SMILES notation for 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The canonical SMILES for 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine is COc1ccc(-c2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(C4CCCCC4)c3n2)cn1.
What is the InChIKey of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The InChIKey is VURZBGBLLHJWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-33-19-12-17(13-20(34-2)23(19)36-4)29-25-22-26(32(15-28-22)18-8-6-5-7-9-18)31-24(30-25)16-10-11-21(35-3)27-14-16/h10-15,18H,5-9H2,1-4H3,(H,29,30,31).
What are the key properties of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine has a molecular weight of 490.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine is sourced from PubChem (CID 117088217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).