9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine

C29H28N6O2 — CID 117093779

IUPAC9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)cn1
InChIInChI=1S/C29H28N6O2/c1-36-25-17-12-20(18-30-25)27-33-28(26-29(34-27)35(19-31-26)22-8-4-2-5-9-22)32-21-13-15-24(16-14-21)37-23-10-6-3-7-11-23/h3,6-7,10-19,22H,2,4-5,8-9H2,1H3,(H,32,33,34)
InChIKeyBQDGZCGSGRLWMC-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.94
Rot. Bonds7

About 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine

9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine (PubChem CID 117093779) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine
PubChem CID117093779
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)cn1
InChIInChI=1S/C29H28N6O2/c1-36-25-17-12-20(18-30-25)27-33-28(26-29(34-27)35(19-31-26)22-8-4-2-5-9-22)32-21-13-15-24(16-14-21)37-23-10-6-3-7-11-23/h3,6-7,10-19,22H,2,4-5,8-9H2,1H3,(H,32,33,34)
InChIKeyBQDGZCGSGRLWMC-UHFFFAOYSA-N
XLogP6.94
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine with MolForge

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Related Compounds

9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117088217
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
CID 117093893
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-7H-purin-6-amine
CID 117084081
9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-phenylpurin-6-amine
CID 117085834
9-cyclopentyl-6-N-(4-phenylphenyl)purine-2,6-diamine
CID 57147797
N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine
CID 117088891
2-(4-methoxyphenyl)-N,9-diphenylpurin-6-amine
CID 117085593
2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine
CID 117080754
9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)purin-6-amine
CID 117089841
N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117079406
2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
CID 123712291

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine?
The IUPAC name of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine (CID 117093779) is 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine.
What is the SMILES notation for 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine?
The canonical SMILES for 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine is COc1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)cn1.
What is the InChIKey of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine?
The InChIKey is BQDGZCGSGRLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-36-25-17-12-20(18-30-25)27-33-28(26-29(34-27)35(19-31-26)22-8-4-2-5-9-22)32-21-13-15-24(16-14-21)37-23-10-6-3-7-11-23/h3,6-7,10-19,22H,2,4-5,8-9H2,1H3,(H,32,33,34).
What are the key properties of 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine?
9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine has a molecular weight of 492.58 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine is sourced from PubChem (CID 117093779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).